N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide

C30H28Cl2N6O2 — CID 11497886

IUPACN-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
SMILESCc1cc(C(=O)N[C@@H](CCc2nc3ccc(Cl)cc3[nH]2)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C30H28Cl2N6O2/c1-17-14-18(4-7-21(17)30(40)38-12-2-3-13-38)29(39)37-24(28-35-23-9-6-20(32)16-26(23)36-28)10-11-27-33-22-8-5-19(31)15-25(22)34-27/h4-9,14-16,24H,2-3,10-13H2,1H3,(H,33,34)(H,35,36)(H,37,39)/t24-/m0/s1
InChIKeyAWGAMXJCLLDCOD-DEOSSOPVSA-N
MW575.50 g/mol
LogP6.39
Rot. Bonds7

About N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide

N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 11497886) has the molecular formula C30H28Cl2N6O2 and a molecular weight of 575.50 g/mol. Its IUPAC name is N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
PubChem CID11497886
Molecular FormulaC30H28Cl2N6O2
Molecular Weight575.50 g/mol
Exact Mass574.17
IUPAC NameN-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
SMILESCc1cc(C(=O)N[C@@H](CCc2nc3ccc(Cl)cc3[nH]2)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C30H28Cl2N6O2/c1-17-14-18(4-7-21(17)30(40)38-12-2-3-13-38)29(39)37-24(28-35-23-9-6-20(32)16-26(23)36-28)10-11-27-33-22-8-5-19(31)15-25(22)34-27/h4-9,14-16,24H,2-3,10-13H2,1H3,(H,33,34)(H,35,36)(H,37,39)/t24-/m0/s1
InChIKeyAWGAMXJCLLDCOD-DEOSSOPVSA-N
XLogP6.39
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.50
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[5,6-Dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 11846519
1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole
CID 24776354
2-Amino-N-{(2S,3S)-3-(biphenyl-4-yl)-1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl}-2-methylpropanamide
CID 49783052
(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide
CID 57334109
(2S)-2-[(2-amino-2-methylpropyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)propanamide
CID 57396167
N-{2-[1-(2-chlorobenzyl)-1H-benzimidazol-2-yl]ethyl}-3-methylbenzamide
CID 1293046
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-propylisoindoline-4-carboxamide
CID 12005165
4-(5,6-Dichlorobenzimidazol-2-yl)-n-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
CID 9804230
4-(5-Chlorobenzimidazol-2-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-benzamide
CID 9845284
6-Chloro-2-(4-pyrrolidin-2-ylphenyl)-1H-benzimidazole-4-carboxamide
CID 16665847
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)benzamide
CID 21100920
1-(3-chloro-2,6-difluorophenyl)-3-(3-fluoro-4-(7-(5-methyl-1H-imidazol-2-yl)-1-oxoisoindolin-4-yl)phenyl)urea
CID 118480805

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide (CID 11497886) is N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide is Cc1cc(C(=O)N[C@@H](CCc2nc3ccc(Cl)cc3[nH]2)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1.
What is the InChIKey of N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?
The InChIKey is AWGAMXJCLLDCOD-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28Cl2N6O2/c1-17-14-18(4-7-21(17)30(40)38-12-2-3-13-38)29(39)37-24(28-35-23-9-6-20(32)16-26(23)36-28)10-11-27-33-22-8-5-19(31)15-25(22)34-27/h4-9,14-16,24H,2-3,10-13H2,1H3,(H,33,34)(H,35,36)(H,37,39)/t24-/m0/s1.
What are the key properties of N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?
N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 575.50 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1,3-bis(6-chloro-1H-benzimidazol-2-yl)propyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 11497886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).