N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one

C142H159F3N26O12 — CID 158549309

IUPACN-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one
SMILESC.CC(C)N1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C(F)(F)F.COCCN1C(=O)C2(CCCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.O=C(CN1C(=O)C2(CCCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4)N1CCOCC1.O=C(CN1C(=O)C2(CCCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4)NC1CC1.O=C1N(CCCO)c2cc3c4c([nH]c3cc2C12CCCC2)-c1[nH]ncc1CCC4.O=C1N(CCO)c2cc3c4c([nH]c3cc2C12CCCC2)-c1[nH]ncc1CCC4
InChIInChI=1S/C26H29N5O3.C25H27N5O2.2C23H26N4O2.C22H23F3N4O.C22H24N4O2.CH4/c32-22(30-8-10-34-11-9-30)15-31-21-12-18-17-5-3-4-16-14-27-29-23(16)24(17)28-20(18)13-19(21)26(25(31)33)6-1-2-7-26;31-21(27-15-6-7-15)13-30-20-10-17-16-5-3-4-14-12-26-29-22(14)23(16)28-19(17)11-18(20)25(24(30)32)8-1-2-9-25;1-29-10-9-27-19-11-16-15-6-4-5-14-13-24-26-20(14)21(15)25-18(16)12-17(19)23(22(27)28)7-2-3-8-23;28-10-4-9-27-19-11-16-15-6-3-5-14-13-24-26-20(14)21(15)25-18(16)12-17(19)23(22(27)29)7-1-2-8-23;1-10(2)29-16-8-13-11-6-5-7-12-18(27-28-19(12)22(23,24)25)17(11)26-15(13)9-14(16)21(3,4)20(29)30;27-9-8-26-18-10-15-14-5-3-4-13-12-23-25-19(13)20(14)24-17(15)11-16(18)22(21(26)28)6-1-2-7-22;/h12-14,28H,1-11,15H2,(H,27,29);10-12,15,28H,1-9,13H2,(H,26,29)(H,27,31);11-13,25H,2-10H2,1H3,(H,24,26);11-13,25,28H,1-10H2,(H,24,26);8-10,26H,5-7H2,1-4H3,(H,27,28);10-12,24,27H,1-9H2,(H,23,25);1H4
InChIKeyHPMZOHWUQDQZSS-UHFFFAOYSA-N
MW2479.00 g/mol
LogP22.92
Rot. Bonds14

About N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one

N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one (PubChem CID 158549309) has the molecular formula C142H159F3N26O12 and a molecular weight of 2479.00 g/mol. Its IUPAC name is N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one.

Molecular Properties

Compound NameN-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one
PubChem CID158549309
Molecular FormulaC142H159F3N26O12
Molecular Weight2479.00 g/mol
Exact Mass2477.26
IUPAC NameN-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one
SMILESC.CC(C)N1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C(F)(F)F.COCCN1C(=O)C2(CCCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.O=C(CN1C(=O)C2(CCCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4)N1CCOCC1.O=C(CN1C(=O)C2(CCCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4)NC1CC1.O=C1N(CCCO)c2cc3c4c([nH]c3cc2C12CCCC2)-c1[nH]ncc1CCC4.O=C1N(CCO)c2cc3c4c([nH]c3cc2C12CCCC2)-c1[nH]ncc1CCC4
InChIInChI=1S/C26H29N5O3.C25H27N5O2.2C23H26N4O2.C22H23F3N4O.C22H24N4O2.CH4/c32-22(30-8-10-34-11-9-30)15-31-21-12-18-17-5-3-4-16-14-27-29-23(16)24(17)28-20(18)13-19(21)26(25(31)33)6-1-2-7-26;31-21(27-15-6-7-15)13-30-20-10-17-16-5-3-4-14-12-26-29-22(14)23(16)28-19(17)11-18(20)25(24(30)32)8-1-2-9-25;1-29-10-9-27-19-11-16-15-6-4-5-14-13-24-26-20(14)21(15)25-18(16)12-17(19)23(22(27)28)7-2-3-8-23;28-10-4-9-27-19-11-16-15-6-3-5-14-13-24-26-20(14)21(15)25-18(16)12-17(19)23(22(27)29)7-1-2-8-23;1-10(2)29-16-8-13-11-6-5-7-12-18(27-28-19(12)22(23,24)25)17(11)26-15(13)9-14(16)21(3,4)20(29)30;27-9-8-26-18-10-15-14-5-3-4-13-12-23-25-19(13)20(14)24-17(15)11-16(18)22(21(26)28)6-1-2-7-22;/h12-14,28H,1-11,15H2,(H,27,29);10-12,15,28H,1-9,13H2,(H,26,29)(H,27,31);11-13,25H,2-10H2,1H3,(H,24,26);11-13,25,28H,1-10H2,(H,24,26);8-10,26H,5-7H2,1-4H3,(H,27,28);10-12,24,27H,1-9H2,(H,23,25);1H4
InChIKeyHPMZOHWUQDQZSS-UHFFFAOYSA-N
XLogP22.92
TPSA497.01 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002479.00
LogP ≤ 522.92
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one?
The IUPAC name of N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one (CID 158549309) is N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one.
What is the SMILES notation for N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one?
The canonical SMILES for N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one is C.CC(C)N1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C(F)(F)F.COCCN1C(=O)C2(CCCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.O=C(CN1C(=O)C2(CCCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4)N1CCOCC1.O=C(CN1C(=O)C2(CCCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4)NC1CC1.O=C1N(CCCO)c2cc3c4c([nH]c3cc2C12CCCC2)-c1[nH]ncc1CCC4.O=C1N(CCO)c2cc3c4c([nH]c3cc2C12CCCC2)-c1[nH]ncc1CCC4.
What is the InChIKey of N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one?
The InChIKey is HPMZOHWUQDQZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3.C25H27N5O2.2C23H26N4O2.C22H23F3N4O.C22H24N4O2.CH4/c32-22(30-8-10-34-11-9-30)15-31-21-12-18-17-5-3-4-16-14-27-29-23(16)24(17)28-20(18)13-19(21)26(25(31)33)6-1-2-7-26;31-21(27-15-6-7-15)13-30-20-10-17-16-5-3-4-14-12-26-29-22(14)23(16)28-19(17)11-18(20)25(24(30)32)8-1-2-9-25;1-29-10-9-27-19-11-16-15-6-4-5-14-13-24-26-20(14)21(15)25-18(16)12-17(19)23(22(27)28)7-2-3-8-23;28-10-4-9-27-19-11-16-15-6-3-5-14-13-24-26-20(14)21(15)25-18(16)12-17(19)23(22(27)29)7-1-2-8-23;1-10(2)29-16-8-13-11-6-5-7-12-18(27-28-19(12)22(23,24)25)17(11)26-15(13)9-14(16)21(3,4)20(29)30;27-9-8-26-18-10-15-14-5-3-4-13-12-23-25-19(13)20(14)24-17(15)11-16(18)22(21(26)28)6-1-2-7-22;/h12-14,28H,1-11,15H2,(H,27,29);10-12,15,28H,1-9,13H2,(H,26,29)(H,27,31);11-13,25H,2-10H2,1H3,(H,24,26);11-13,25,28H,1-10H2,(H,24,26);8-10,26H,5-7H2,1-4H3,(H,27,28);10-12,24,27H,1-9H2,(H,23,25);1H4.
What are the key properties of N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one?
N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one has a molecular weight of 2479.00 g/mol, XLogP of 22.92, 14 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(6-oxospiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-5-yl)acetamide;7,7-dimethyl-5-propan-2-yl-16-(trifluoromethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-hydroxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(3-hydroxypropyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;methane;5-(2-methoxyethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one;5-(2-morpholin-4-yl-2-oxoethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclopentane]-6-one is sourced from PubChem (CID 158549309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).