[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone

C41H43Cl2N5O5 — CID 10147107

IUPAC[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C41H43Cl2N5O5/c1-51-35-22-28(23-36(52-2)38(35)53-3)40(50)47-21-16-41(26-47,29-11-12-31(42)32(43)24-29)15-20-46-18-13-27(14-19-46)37(49)39-45-33-9-4-5-10-34(33)48(39)25-30-8-6-7-17-44-30/h4-12,17,22-24,27H,13-16,18-21,25-26H2,1-3H3
InChIKeyVBMKWPABKWXAOB-UHFFFAOYSA-N
MW756.73 g/mol
LogP7.58
Rot. Bonds12

About [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone

[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone (PubChem CID 10147107) has the molecular formula C41H43Cl2N5O5 and a molecular weight of 756.73 g/mol. Its IUPAC name is [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone.

Molecular Properties

Compound Name[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
PubChem CID10147107
Molecular FormulaC41H43Cl2N5O5
Molecular Weight756.73 g/mol
Exact Mass755.26
IUPAC Name[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C41H43Cl2N5O5/c1-51-35-22-28(23-36(52-2)38(35)53-3)40(50)47-21-16-41(26-47,29-11-12-31(42)32(43)24-29)15-20-46-18-13-27(14-19-46)37(49)39-45-33-9-4-5-10-34(33)48(39)25-30-8-6-7-17-44-30/h4-12,17,22-24,27H,13-16,18-21,25-26H2,1-3H3
InChIKeyVBMKWPABKWXAOB-UHFFFAOYSA-N
XLogP7.58
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.73
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone?
The IUPAC name of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone (CID 10147107) is [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone.
What is the SMILES notation for [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone?
The canonical SMILES for [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.
What is the InChIKey of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone?
The InChIKey is VBMKWPABKWXAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43Cl2N5O5/c1-51-35-22-28(23-36(52-2)38(35)53-3)40(50)47-21-16-41(26-47,29-11-12-31(42)32(43)24-29)15-20-46-18-13-27(14-19-46)37(49)39-45-33-9-4-5-10-34(33)48(39)25-30-8-6-7-17-44-30/h4-12,17,22-24,27H,13-16,18-21,25-26H2,1-3H3.
What are the key properties of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone?
[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone has a molecular weight of 756.73 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone is sourced from PubChem (CID 10147107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).