N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide

C43H43N7O2 — CID 160769544

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(C2=Nc3cc(-c4ccc5nc(-c6ccc(C(=O)N[C@H]7CN8CCC7CC8)cc6)[nH]c5c4)ccc3C2)cc1
InChIInChI=1S/C43H43N7O2/c51-42(47-39-24-49-17-13-27(39)14-18-49)30-5-1-26(2-6-30)36-23-34-10-9-32(21-37(34)44-36)33-11-12-35-38(22-33)46-41(45-35)29-3-7-31(8-4-29)43(52)48-40-25-50-19-15-28(40)16-20-50/h1-12,21-22,27-28,39-40H,13-20,23-25H2,(H,45,46)(H,47,51)(H,48,52)/t39-,40-/m0/s1
InChIKeyRZDBMLBEHWBMMF-ZAQUEYBZSA-N
MW689.86 g/mol
LogP6.22
Rot. Bonds7

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide (PubChem CID 160769544) has the molecular formula C43H43N7O2 and a molecular weight of 689.86 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide
PubChem CID160769544
Molecular FormulaC43H43N7O2
Molecular Weight689.86 g/mol
Exact Mass689.35
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(C2=Nc3cc(-c4ccc5nc(-c6ccc(C(=O)N[C@H]7CN8CCC7CC8)cc6)[nH]c5c4)ccc3C2)cc1
InChIInChI=1S/C43H43N7O2/c51-42(47-39-24-49-17-13-27(39)14-18-49)30-5-1-26(2-6-30)36-23-34-10-9-32(21-37(34)44-36)33-11-12-35-38(22-33)46-41(45-35)29-3-7-31(8-4-29)43(52)48-40-25-50-19-15-28(40)16-20-50/h1-12,21-22,27-28,39-40H,13-20,23-25H2,(H,45,46)(H,47,51)(H,48,52)/t39-,40-/m0/s1
InChIKeyRZDBMLBEHWBMMF-ZAQUEYBZSA-N
XLogP6.22
TPSA105.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide 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

4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole
CID 159007170
2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole
CID 159401403
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide
CID 21100767
N-[4-[[4-[5-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]butyl]-4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide
CID 160620910
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylquinoline-6-carboxamide
CID 58932940
acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide
CID 158210674
3-[4-[6-[2-[4-[3-(dimethylamino)propylsulfanyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]phenyl]sulfanyl-N,N-dimethylpropan-1-amine
CID 158725445
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
2-[4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[4-(pyridin-2-ylmethoxy)phenyl]-3H-indol-6-yl]-1H-benzimidazole
CID 157278026
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide
CID 21100976

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide (CID 160769544) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide is O=C(N[C@H]1CN2CCC1CC2)c1ccc(C2=Nc3cc(-c4ccc5nc(-c6ccc(C(=O)N[C@H]7CN8CCC7CC8)cc6)[nH]c5c4)ccc3C2)cc1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide?
The InChIKey is RZDBMLBEHWBMMF-ZAQUEYBZSA-N. The full InChI is InChI=1S/C43H43N7O2/c51-42(47-39-24-49-17-13-27(39)14-18-49)30-5-1-26(2-6-30)36-23-34-10-9-32(21-37(34)44-36)33-11-12-35-38(22-33)46-41(45-35)29-3-7-31(8-4-29)43(52)48-40-25-50-19-15-28(40)16-20-50/h1-12,21-22,27-28,39-40H,13-20,23-25H2,(H,45,46)(H,47,51)(H,48,52)/t39-,40-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide has a molecular weight of 689.86 g/mol, XLogP of 6.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide is sourced from PubChem (CID 160769544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).