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

C29H32ClN3O3 — CID 54584908

IUPAC6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole
SMILESCOc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2Cc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C29H32ClN3O3/c1-34-23-8-5-20(6-9-23)24-18-33(13-12-19-4-11-27(35-2)28(14-19)36-3)17-21(24)15-29-31-25-10-7-22(30)16-26(25)32-29/h4-11,14,16,21,24H,12-13,15,17-18H2,1-3H3,(H,31,32)/t21-,24+/m0/s1
InChIKeySPZVGUOPAIQFIW-XUZZJYLKSA-N
MW506.05 g/mol
LogP5.74
Rot. Bonds9

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

6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole (PubChem CID 54584908) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole
PubChem CID54584908
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC Name6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole
SMILESCOc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2Cc2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C29H32ClN3O3/c1-34-23-8-5-20(6-9-23)24-18-33(13-12-19-4-11-27(35-2)28(14-19)36-3)17-21(24)15-29-31-25-10-7-22(30)16-26(25)32-29/h4-11,14,16,21,24H,12-13,15,17-18H2,1-3H3,(H,31,32)/t21-,24+/m0/s1
InChIKeySPZVGUOPAIQFIW-XUZZJYLKSA-N
XLogP5.74
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole (CID 54584908) is 6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole is COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2Cc2nc3ccc(Cl)cc3[nH]2)cc1.
What is the InChIKey of 6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole?
The InChIKey is SPZVGUOPAIQFIW-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-34-23-8-5-20(6-9-23)24-18-33(13-12-19-4-11-27(35-2)28(14-19)36-3)17-21(24)15-29-31-25-10-7-22(30)16-26(25)32-29/h4-11,14,16,21,24H,12-13,15,17-18H2,1-3H3,(H,31,32)/t21-,24+/m0/s1.
What are the key properties of 6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole?
6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole has a molecular weight of 506.05 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(3R,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 54584908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).