6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole

C46H38N4 — CID 58498719

IUPAC6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole
SMILESc1cc2c(cc1-c1ccc3cc(-c4ccc5cc(-c6ccc7nc(C8C[C@@H]9C[C@@H]9C8)[nH]c7c6)ccc5c4)ccc3c1)CC([C@@H]1C[C@H]3C[C@H]3N1)=N2
InChIInChI=1S/C46H38N4/c1-2-28-15-31(33-9-11-40-37(17-33)23-44(47-40)45-24-38-22-42(38)48-45)6-5-27(28)13-25(1)26-3-4-30-16-32(8-7-29(30)14-26)34-10-12-41-43(21-34)50-46(49-41)39-19-35-18-36(35)20-39/h1-17,21,35-36,38-39,42,45,48H,18-20,22-24H2,(H,49,50)/t35-,36+,38-,39?,42-,45+/m1/s1
InChIKeyIGLDVRHJFQVMNC-CBQHQXQWSA-N
MW646.84 g/mol
LogP10.76
Rot. Bonds5

About 6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole

6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole (PubChem CID 58498719) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is 6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole
PubChem CID58498719
Molecular FormulaC46H38N4
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC Name6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole
SMILESc1cc2c(cc1-c1ccc3cc(-c4ccc5cc(-c6ccc7nc(C8C[C@@H]9C[C@@H]9C8)[nH]c7c6)ccc5c4)ccc3c1)CC([C@@H]1C[C@H]3C[C@H]3N1)=N2
InChIInChI=1S/C46H38N4/c1-2-28-15-31(33-9-11-40-37(17-33)23-44(47-40)45-24-38-22-42(38)48-45)6-5-27(28)13-25(1)26-3-4-30-16-32(8-7-29(30)14-26)34-10-12-41-43(21-34)50-46(49-41)39-19-35-18-36(35)20-39/h1-17,21,35-36,38-39,42,45,48H,18-20,22-24H2,(H,49,50)/t35-,36+,38-,39?,42-,45+/m1/s1
InChIKeyIGLDVRHJFQVMNC-CBQHQXQWSA-N
XLogP10.76
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 510.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole with MolForge

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Related Compounds

6-[6-(2-cyclopentyl-3H-indol-5-yl)naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 58498768
2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole
CID 170441730
2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole
CID 59237096
(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
tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 160574184
2-(3-bicyclo[3.1.0]hexanyl)-5,6-dichloro-1H-benzimidazole
CID 82003889
methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58498995
methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58498957
6-(2-methyl-3H-indol-5-yl)-2-(5-methyl-3-pyridinyl)-1H-benzimidazole
CID 159713009
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-7-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58498709
6-(2-methyl-3H-indol-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-1H-benzimidazole
CID 159713006
methyl N-[1-[(1R,3S,5R)-3-[5-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 131967517

Frequently Asked Questions

What is the IUPAC name of 6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole?
The IUPAC name of 6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole (CID 58498719) is 6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole.
What is the SMILES notation for 6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole?
The canonical SMILES for 6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole is c1cc2c(cc1-c1ccc3cc(-c4ccc5cc(-c6ccc7nc(C8C[C@@H]9C[C@@H]9C8)[nH]c7c6)ccc5c4)ccc3c1)CC([C@@H]1C[C@H]3C[C@H]3N1)=N2.
What is the InChIKey of 6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole?
The InChIKey is IGLDVRHJFQVMNC-CBQHQXQWSA-N. The full InChI is InChI=1S/C46H38N4/c1-2-28-15-31(33-9-11-40-37(17-33)23-44(47-40)45-24-38-22-42(38)48-45)6-5-27(28)13-25(1)26-3-4-30-16-32(8-7-29(30)14-26)34-10-12-41-43(21-34)50-46(49-41)39-19-35-18-36(35)20-39/h1-17,21,35-36,38-39,42,45,48H,18-20,22-24H2,(H,49,50)/t35-,36+,38-,39?,42-,45+/m1/s1.
What are the key properties of 6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole?
6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole has a molecular weight of 646.84 g/mol, XLogP of 10.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[6-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-indol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-benzimidazole is sourced from PubChem (CID 58498719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).