[(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid

C40H36N8O3 — CID 70663837

IUPAC[(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid
SMILESN#C[C@@H]1CN[C@H](c2ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@H]7CC(=O)C8c9c(ccn9C7)CC[C@@H]8NC(=O)O)[nH]6)cc5)ccc4c3)[nH]2)C1
InChIInChI=1S/C40H36N8O3/c41-17-22-13-32(42-18-22)39-44-20-34(46-39)29-8-7-27-14-26(5-6-28(27)15-29)23-1-3-24(4-2-23)33-19-43-38(45-33)30-16-35(49)36-31(47-40(50)51)10-9-25-11-12-48(21-30)37(25)36/h1-8,11-12,14-15,19-20,22,30-32,36,42,47H,9-10,13,16,18,21H2,(H,43,45)(H,44,46)(H,50,51)/t22-,30+,31+,32+,36?/m1/s1
InChIKeyXRMKCWFENWBHTJ-AKUMGEJWSA-N
MW676.78 g/mol
LogP6.69
Rot. Bonds6

About [(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid

[(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid (PubChem CID 70663837) has the molecular formula C40H36N8O3 and a molecular weight of 676.78 g/mol. Its IUPAC name is [(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid.

Molecular Properties

Compound Name[(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid
PubChem CID70663837
Molecular FormulaC40H36N8O3
Molecular Weight676.78 g/mol
Exact Mass676.29
IUPAC Name[(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid
SMILESN#C[C@@H]1CN[C@H](c2ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@H]7CC(=O)C8c9c(ccn9C7)CC[C@@H]8NC(=O)O)[nH]6)cc5)ccc4c3)[nH]2)C1
InChIInChI=1S/C40H36N8O3/c41-17-22-13-32(42-18-22)39-44-20-34(46-39)29-8-7-27-14-26(5-6-28(27)15-29)23-1-3-24(4-2-23)33-19-43-38(45-33)30-16-35(49)36-31(47-40(50)51)10-9-25-11-12-48(21-30)37(25)36/h1-8,11-12,14-15,19-20,22,30-32,36,42,47H,9-10,13,16,18,21H2,(H,43,45)(H,44,46)(H,50,51)/t22-,30+,31+,32+,36?/m1/s1
InChIKeyXRMKCWFENWBHTJ-AKUMGEJWSA-N
XLogP6.69
TPSA164.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(7S,11S)-11-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid
CID 70663946
[(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride
CID 70664015
methyl N-[(7S,11S)-9-oxo-11-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate;hydrochloride
CID 140594600
methyl N-[(7S,11S)-11-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamate
CID 140594592
tert-butyl 4-methyl-2-[5-[4-[6-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77483536
methyl N-[(2S)-1-[(2S)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126542961
2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid
CID 172682436
methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155070395
(1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 66982445
(1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 154194213
2-[(1S,3S)-3-methylcyclopentyl]-5-[6-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazole
CID 58498693
methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67681893

Frequently Asked Questions

What is the IUPAC name of [(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid?
The IUPAC name of [(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid (CID 70663837) is [(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid.
What is the SMILES notation for [(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid?
The canonical SMILES for [(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid is N#C[C@@H]1CN[C@H](c2ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@H]7CC(=O)C8c9c(ccn9C7)CC[C@@H]8NC(=O)O)[nH]6)cc5)ccc4c3)[nH]2)C1.
What is the InChIKey of [(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid?
The InChIKey is XRMKCWFENWBHTJ-AKUMGEJWSA-N. The full InChI is InChI=1S/C40H36N8O3/c41-17-22-13-32(42-18-22)39-44-20-34(46-39)29-8-7-27-14-26(5-6-28(27)15-29)23-1-3-24(4-2-23)33-19-43-38(45-33)30-16-35(49)36-31(47-40(50)51)10-9-25-11-12-48(21-30)37(25)36/h1-8,11-12,14-15,19-20,22,30-32,36,42,47H,9-10,13,16,18,21H2,(H,43,45)(H,44,46)(H,50,51)/t22-,30+,31+,32+,36?/m1/s1.
What are the key properties of [(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid?
[(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid has a molecular weight of 676.78 g/mol, XLogP of 6.69, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,11S)-11-[5-[4-[6-[2-[(2S,4S)-4-cyanopyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid is sourced from PubChem (CID 70663837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).