3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

C37H44N4O6 — CID 18333359

IUPAC3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)CCN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C37H44N4O6/c1-44-28-11-9-25(10-12-28)23-37(16-20-41(36(37)43)24-26-21-31(45-2)34(47-4)32(22-26)46-3)15-19-40-17-13-27(14-18-40)33(42)35-38-29-7-5-6-8-30(29)39-35/h5-12,21-22,27H,13-20,23-24H2,1-4H3,(H,38,39)
InChIKeyOODYPKWBXUPQHA-UHFFFAOYSA-N
MW640.78 g/mol
LogP5.54
Rot. Bonds13

About 3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 18333359) has the molecular formula C37H44N4O6 and a molecular weight of 640.78 g/mol. Its IUPAC name is 3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID18333359
Molecular FormulaC37H44N4O6
Molecular Weight640.78 g/mol
Exact Mass640.33
IUPAC Name3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)CCN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C37H44N4O6/c1-44-28-11-9-25(10-12-28)23-37(16-20-41(36(37)43)24-26-21-31(45-2)34(47-4)32(22-26)46-3)15-19-40-17-13-27(14-18-40)33(42)35-38-29-7-5-6-8-30(29)39-35/h5-12,21-22,27H,13-20,23-24H2,1-4H3,(H,38,39)
InChIKeyOODYPKWBXUPQHA-UHFFFAOYSA-N
XLogP5.54
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 18333359) is 3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CC2(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)CCN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of 3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is OODYPKWBXUPQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O6/c1-44-28-11-9-25(10-12-28)23-37(16-20-41(36(37)43)24-26-21-31(45-2)34(47-4)32(22-26)46-3)15-19-40-17-13-27(14-18-40)33(42)35-38-29-7-5-6-8-30(29)39-35/h5-12,21-22,27H,13-20,23-24H2,1-4H3,(H,38,39).
What are the key properties of 3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 640.78 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 18333359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).