1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one

C26H30Cl2N4O — CID 53319995

IUPAC1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one
SMILESO=C(CCN1CCCC(c2ccccc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C26H30Cl2N4O/c27-20-16-22-23(17-21(20)28)30-26(29-22)24-9-5-13-32(24)25(33)11-15-31-12-4-8-19(10-14-31)18-6-2-1-3-7-18/h1-3,6-7,16-17,19,24H,4-5,8-15H2,(H,29,30)/t19?,24-/m0/s1
InChIKeyIRHPSNAMOQNVJA-WIIYFNMSSA-N
MW485.46 g/mol
LogP6.19
Rot. Bonds5

About 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one (PubChem CID 53319995) has the molecular formula C26H30Cl2N4O and a molecular weight of 485.46 g/mol. Its IUPAC name is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one
PubChem CID53319995
Molecular FormulaC26H30Cl2N4O
Molecular Weight485.46 g/mol
Exact Mass484.18
IUPAC Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one
SMILESO=C(CCN1CCCC(c2ccccc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C26H30Cl2N4O/c27-20-16-22-23(17-21(20)28)30-26(29-22)24-9-5-13-32(24)25(33)11-15-31-12-4-8-19(10-14-31)18-6-2-1-3-7-18/h1-3,6-7,16-17,19,24H,4-5,8-15H2,(H,29,30)/t19?,24-/m0/s1
InChIKeyIRHPSNAMOQNVJA-WIIYFNMSSA-N
XLogP6.19
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one (CID 53319995) is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one is O=C(CCN1CCCC(c2ccccc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one?
The InChIKey is IRHPSNAMOQNVJA-WIIYFNMSSA-N. The full InChI is InChI=1S/C26H30Cl2N4O/c27-20-16-22-23(17-21(20)28)30-26(29-22)24-9-5-13-32(24)25(33)11-15-31-12-4-8-19(10-14-31)18-6-2-1-3-7-18/h1-3,6-7,16-17,19,24H,4-5,8-15H2,(H,29,30)/t19?,24-/m0/s1.
What are the key properties of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one?
1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one has a molecular weight of 485.46 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-phenylazepan-1-yl)propan-1-one is sourced from PubChem (CID 53319995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).