6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole

C30H34ClN3O3 — CID 54582961

IUPAC6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole
SMILESCOc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C30H34ClN3O3/c1-35-24-9-5-21(6-10-24)25-19-34(15-14-20-4-12-28(36-2)29(16-20)37-3)18-22(25)7-13-30-32-26-11-8-23(31)17-27(26)33-30/h4-6,8-12,16-17,22,25H,7,13-15,18-19H2,1-3H3,(H,32,33)/t22-,25+/m0/s1
InChIKeyLLWKBGRAWPNWFD-WIOPSUGQSA-N
MW520.07 g/mol
LogP6.13
Rot. Bonds10

About 6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole

6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole (PubChem CID 54582961) has the molecular formula C30H34ClN3O3 and a molecular weight of 520.07 g/mol. Its IUPAC name is 6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole
PubChem CID54582961
Molecular FormulaC30H34ClN3O3
Molecular Weight520.07 g/mol
Exact Mass519.23
IUPAC Name6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole
SMILESCOc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C30H34ClN3O3/c1-35-24-9-5-21(6-10-24)25-19-34(15-14-20-4-12-28(36-2)29(16-20)37-3)18-22(25)7-13-30-32-26-11-8-23(31)17-27(26)33-30/h4-6,8-12,16-17,22,25H,7,13-15,18-19H2,1-3H3,(H,32,33)/t22-,25+/m0/s1
InChIKeyLLWKBGRAWPNWFD-WIOPSUGQSA-N
XLogP6.13
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole (CID 54582961) is 6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole is COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCc2nc3ccc(Cl)cc3[nH]2)cc1.
What is the InChIKey of 6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole?
The InChIKey is LLWKBGRAWPNWFD-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H34ClN3O3/c1-35-24-9-5-21(6-10-24)25-19-34(15-14-20-4-12-28(36-2)29(16-20)37-3)18-22(25)7-13-30-32-26-11-8-23(31)17-27(26)33-30/h4-6,8-12,16-17,22,25H,7,13-15,18-19H2,1-3H3,(H,32,33)/t22-,25+/m0/s1.
What are the key properties of 6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole?
6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole has a molecular weight of 520.07 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]-1H-benzimidazole is sourced from PubChem (CID 54582961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).