(11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one

C35H45N7O3 — CID 171462819

IUPAC(11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
SMILESCOc1cc(C(=O)N2C[C@H]3C[C@H]3[C@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCCCCC(C)(C)C(=O)N[C@@H]5C)n(C)c12
InChIInChI=1S/C35H45N7O3/c1-20-26-11-10-21-16-28(42(31(21)38-26)13-9-7-6-8-12-35(2,3)34(44)37-20)32-39-27-15-22(17-29(45-5)30(27)40(32)4)33(43)41-18-23-14-24(23)25(36)19-41/h10-11,15-17,20,23-25H,6-9,12-14,18-19,36H2,1-5H3,(H,37,44)/t20-,23-,24-,25-/m1/s1
InChIKeyCWIQWVHJFKBAOO-KMRPREKFSA-N
MW611.79 g/mol
LogP5.19
Rot. Bonds3

About (11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one

(11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one (PubChem CID 171462819) has the molecular formula C35H45N7O3 and a molecular weight of 611.79 g/mol. Its IUPAC name is (11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one.

Molecular Properties

Compound Name(11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
PubChem CID171462819
Molecular FormulaC35H45N7O3
Molecular Weight611.79 g/mol
Exact Mass611.36
IUPAC Name(11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
SMILESCOc1cc(C(=O)N2C[C@H]3C[C@H]3[C@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCCCCC(C)(C)C(=O)N[C@@H]5C)n(C)c12
InChIInChI=1S/C35H45N7O3/c1-20-26-11-10-21-16-28(42(31(21)38-26)13-9-7-6-8-12-35(2,3)34(44)37-20)32-39-27-15-22(17-29(45-5)30(27)40(32)4)33(43)41-18-23-14-24(23)25(36)19-41/h10-11,15-17,20,23-25H,6-9,12-14,18-19,36H2,1-5H3,(H,37,44)/t20-,23-,24-,25-/m1/s1
InChIKeyCWIQWVHJFKBAOO-KMRPREKFSA-N
XLogP5.19
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one with MolForge

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Related Compounds

(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462746
N-[(3R)-azepan-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide
CID 171462283
(2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462820
(11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one
CID 171462372
N-[(3S)-4,4-difluoropiperidin-3-yl]-7-methoxy-1-methyl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide
CID 171462504
(2R,5R,7S)-14-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6,6-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462027
(2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462481
17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,16,22-triazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-4-one
CID 166625416
(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
CID 171462502
(2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
CID 171462614
(3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one
CID 171462263
1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone
CID 171462117

Frequently Asked Questions

What is the IUPAC name of (11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?
The IUPAC name of (11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one (CID 171462819) is (11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one.
What is the SMILES notation for (11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?
The canonical SMILES for (11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one is COc1cc(C(=O)N2C[C@H]3C[C@H]3[C@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCCCCC(C)(C)C(=O)N[C@@H]5C)n(C)c12.
What is the InChIKey of (11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?
The InChIKey is CWIQWVHJFKBAOO-KMRPREKFSA-N. The full InChI is InChI=1S/C35H45N7O3/c1-20-26-11-10-21-16-28(42(31(21)38-26)13-9-7-6-8-12-35(2,3)34(44)37-20)32-39-27-15-22(17-29(45-5)30(27)40(32)4)33(43)41-18-23-14-24(23)25(36)19-41/h10-11,15-17,20,23-25H,6-9,12-14,18-19,36H2,1-5H3,(H,37,44)/t20-,23-,24-,25-/m1/s1.
What are the key properties of (11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?
(11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one has a molecular weight of 611.79 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one is sourced from PubChem (CID 171462819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).