methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C25H34N2O3 — CID 123231492

IUPACmethyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCCC1CC2CN3CCc4c(n(C(C)C)c5ccc(OC)cc45)C(C(=O)OC)(C2)C13
InChIInChI=1S/C25H34N2O3/c1-6-17-11-16-13-25(24(28)30-5)22(17)26(14-16)10-9-19-20-12-18(29-4)7-8-21(20)27(15(2)3)23(19)25/h7-8,12,15-17,22H,6,9-11,13-14H2,1-5H3
InChIKeyMKBWRSCPUKQOGJ-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.32
Rot. Bonds4

About methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 123231492) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID123231492
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Namemethyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCCC1CC2CN3CCc4c(n(C(C)C)c5ccc(OC)cc45)C(C(=O)OC)(C2)C13
InChIInChI=1S/C25H34N2O3/c1-6-17-11-16-13-25(24(28)30-5)22(17)26(14-16)10-9-19-20-12-18(29-4)7-8-21(20)27(15(2)3)23(19)25/h7-8,12,15-17,22H,6,9-11,13-14H2,1-5H3
InChIKeyMKBWRSCPUKQOGJ-UHFFFAOYSA-N
XLogP4.32
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069
methyl (15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351504
methyl (1R,15S,17R,18R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 172866502
methyl (1S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166865075
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351502
ethyl (15S)-7-methoxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351527
methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 131884175
methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate
CID 123431796
methyl (1S,15R,17S,18S)-17-deuterio-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 101093306
[(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate
CID 102070730
methyl (10R,12S,13S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate
CID 15518188

Frequently Asked Questions

What is the IUPAC name of methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The IUPAC name of methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 123231492) is methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.
What is the SMILES notation for methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The canonical SMILES for methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is CCC1CC2CN3CCc4c(n(C(C)C)c5ccc(OC)cc45)C(C(=O)OC)(C2)C13.
What is the InChIKey of methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The InChIKey is MKBWRSCPUKQOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-6-17-11-16-13-25(24(28)30-5)22(17)26(14-16)10-9-19-20-12-18(29-4)7-8-21(20)27(15(2)3)23(19)25/h7-8,12,15-17,22H,6,9-11,13-14H2,1-5H3.
What are the key properties of methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17-ethyl-7-methoxy-3-propan-2-yl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 123231492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).