[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

C185H251N25O26 — CID 158193424

IUPAC[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESCCCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.CCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.CCCC1CC2CN3CCc4c([nH]c5ccc(OC(C)=O)cc45)C(CN)(C2)C13.CCn1c2c(c3cc(O)ccc31)CCN1CC3CC(CCOCOCCNC)C1C2(C(N)=O)C3.CNCCOCOCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.COCCOCOCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.COCCOCOCCC1CC2CN3CCc4c([nH]c5ccc(OC(C)=O)cc45)C(C(N)=O)(C2)C13
InChIInChI=1S/C26H38N4O4.C26H35N3O6.C24H34N4O4.C24H33N3O5.C23H31N3O2.2C21H27N3O2.C20H26N2O/c1-3-30-22-5-4-19(31)13-21(22)20-6-9-29-15-17-12-18(7-10-33-16-34-11-8-28-2)23(29)26(14-17,24(20)30)25(27)32;1-16(30)35-19-3-4-22-21(12-19)20-5-7-29-14-17-11-18(6-8-33-15-34-10-9-32-2)24(29)26(13-17,25(27)31)23(20)28-22;1-26-6-9-32-14-31-8-5-16-10-15-12-24(23(25)30)21-18(4-7-28(13-15)22(16)24)19-11-17(29)2-3-20(19)27-21;1-30-8-9-32-14-31-7-5-16-10-15-12-24(23(25)29)21-18(4-6-27(13-15)22(16)24)19-11-17(28)2-3-20(19)26-21;1-3-4-16-9-15-11-23(13-24)21-18(7-8-26(12-15)22(16)23)19-10-17(28-14(2)27)5-6-20(19)25-21;2*1-2-3-13-8-12-10-21(20(22)26)18-15(6-7-24(11-12)19(13)21)16-9-14(25)4-5-17(16)23-18;1-2-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23)4-5-18(16)21-19/h4-5,13,17-18,23,28,31H,3,6-12,14-16H2,1-2H3,(H2,27,32);3-4,12,17-18,24,28H,5-11,13-15H2,1-2H3,(H2,27,31);2-3,11,15-16,22,26-27,29H,4-10,12-14H2,1H3,(H2,25,30);2-3,11,15-16,22,26,28H,4-10,12-14H2,1H3,(H2,25,29);5-6,10,15-16,22,25H,3-4,7-9,11-13,24H2,1-2H3;2*4-5,9,12-13,19,23,25H,2-3,6-8,10-11H2,1H3,(H2,22,26);4-5,10,12-13,17,20-21,23H,2-3,6-9,11H2,1H3
InChIKeyGAAUTPULTGXYSZ-UHFFFAOYSA-N
MW3241.19 g/mol
LogP20.13
Rot. Bonds50

About [1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (PubChem CID 158193424) has the molecular formula C185H251N25O26 and a molecular weight of 3241.19 g/mol. Its IUPAC name is [1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol.

Molecular Properties

Compound Name[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
PubChem CID158193424
Molecular FormulaC185H251N25O26
Molecular Weight3241.19 g/mol
Exact Mass3238.91
IUPAC Name[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESCCCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.CCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.CCCC1CC2CN3CCc4c([nH]c5ccc(OC(C)=O)cc45)C(CN)(C2)C13.CCn1c2c(c3cc(O)ccc31)CCN1CC3CC(CCOCOCCNC)C1C2(C(N)=O)C3.CNCCOCOCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.COCCOCOCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.COCCOCOCCC1CC2CN3CCc4c([nH]c5ccc(OC(C)=O)cc45)C(C(N)=O)(C2)C13
InChIInChI=1S/C26H38N4O4.C26H35N3O6.C24H34N4O4.C24H33N3O5.C23H31N3O2.2C21H27N3O2.C20H26N2O/c1-3-30-22-5-4-19(31)13-21(22)20-6-9-29-15-17-12-18(7-10-33-16-34-11-8-28-2)23(29)26(14-17,24(20)30)25(27)32;1-16(30)35-19-3-4-22-21(12-19)20-5-7-29-14-17-11-18(6-8-33-15-34-10-9-32-2)24(29)26(13-17,25(27)31)23(20)28-22;1-26-6-9-32-14-31-8-5-16-10-15-12-24(23(25)30)21-18(4-7-28(13-15)22(16)24)19-11-17(29)2-3-20(19)27-21;1-30-8-9-32-14-31-7-5-16-10-15-12-24(23(25)29)21-18(4-6-27(13-15)22(16)24)19-11-17(28)2-3-20(19)26-21;1-3-4-16-9-15-11-23(13-24)21-18(7-8-26(12-15)22(16)23)19-10-17(28-14(2)27)5-6-20(19)25-21;2*1-2-3-13-8-12-10-21(20(22)26)18-15(6-7-24(11-12)19(13)21)16-9-14(25)4-5-17(16)23-18;1-2-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23)4-5-18(16)21-19/h4-5,13,17-18,23,28,31H,3,6-12,14-16H2,1-2H3,(H2,27,32);3-4,12,17-18,24,28H,5-11,13-15H2,1-2H3,(H2,27,31);2-3,11,15-16,22,26-27,29H,4-10,12-14H2,1H3,(H2,25,30);2-3,11,15-16,22,26,28H,4-10,12-14H2,1H3,(H2,25,29);5-6,10,15-16,22,25H,3-4,7-9,11-13,24H2,1-2H3;2*4-5,9,12-13,19,23,25H,2-3,6-8,10-11H2,1H3,(H2,22,26);4-5,10,12-13,17,20-21,23H,2-3,6-9,11H2,1H3
InChIKeyGAAUTPULTGXYSZ-UHFFFAOYSA-N
XLogP20.13
TPSA716.28 Ų
H-Bond Donors22
H-Bond Acceptors38
Rotatable Bonds50
Heavy Atoms236
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003241.19
LogP ≤ 520.13
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The IUPAC name of [1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (CID 158193424) is [1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol.
What is the SMILES notation for [1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The canonical SMILES for [1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is CCCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.CCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.CCCC1CC2CN3CCc4c([nH]c5ccc(OC(C)=O)cc45)C(CN)(C2)C13.CCn1c2c(c3cc(O)ccc31)CCN1CC3CC(CCOCOCCNC)C1C2(C(N)=O)C3.CNCCOCOCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.COCCOCOCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.COCCOCOCCC1CC2CN3CCc4c([nH]c5ccc(OC(C)=O)cc45)C(C(N)=O)(C2)C13.
What is the InChIKey of [1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The InChIKey is GAAUTPULTGXYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4.C26H35N3O6.C24H34N4O4.C24H33N3O5.C23H31N3O2.2C21H27N3O2.C20H26N2O/c1-3-30-22-5-4-19(31)13-21(22)20-6-9-29-15-17-12-18(7-10-33-16-34-11-8-28-2)23(29)26(14-17,24(20)30)25(27)32;1-16(30)35-19-3-4-22-21(12-19)20-5-7-29-14-17-11-18(6-8-33-15-34-10-9-32-2)24(29)26(13-17,25(27)31)23(20)28-22;1-26-6-9-32-14-31-8-5-16-10-15-12-24(23(25)30)21-18(4-7-28(13-15)22(16)24)19-11-17(29)2-3-20(19)27-21;1-30-8-9-32-14-31-7-5-16-10-15-12-24(23(25)29)21-18(4-6-27(13-15)22(16)24)19-11-17(28)2-3-20(19)26-21;1-3-4-16-9-15-11-23(13-24)21-18(7-8-26(12-15)22(16)23)19-10-17(28-14(2)27)5-6-20(19)25-21;2*1-2-3-13-8-12-10-21(20(22)26)18-15(6-7-24(11-12)19(13)21)16-9-14(25)4-5-17(16)23-18;1-2-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23)4-5-18(16)21-19/h4-5,13,17-18,23,28,31H,3,6-12,14-16H2,1-2H3,(H2,27,32);3-4,12,17-18,24,28H,5-11,13-15H2,1-2H3,(H2,27,31);2-3,11,15-16,22,26-27,29H,4-10,12-14H2,1H3,(H2,25,30);2-3,11,15-16,22,26,28H,4-10,12-14H2,1H3,(H2,25,29);5-6,10,15-16,22,25H,3-4,7-9,11-13,24H2,1-2H3;2*4-5,9,12-13,19,23,25H,2-3,6-8,10-11H2,1H3,(H2,22,26);4-5,10,12-13,17,20-21,23H,2-3,6-9,11H2,1H3.
What are the key properties of [1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol has a molecular weight of 3241.19 g/mol, XLogP of 20.13, 50 rotatable bonds, 22 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;[1-carbamoyl-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;bis(7-hydroxy-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide);17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is sourced from PubChem (CID 158193424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).