1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one

C36H42N4O3 — CID 22947871

IUPAC1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one
SMILESCCC(=O)n1c(=O)n(C2CCN([C@@H]3CCN(C(=O)c4cc(C)cc(C)c4)[C@H](Cc4ccccc4)C3)CC2)c2ccccc21
InChIInChI=1S/C36H42N4O3/c1-4-34(41)40-33-13-9-8-12-32(33)39(36(40)43)29-14-17-37(18-15-29)30-16-19-38(31(24-30)23-27-10-6-5-7-11-27)35(42)28-21-25(2)20-26(3)22-28/h5-13,20-22,29-31H,4,14-19,23-24H2,1-3H3/t30-,31-/m1/s1
InChIKeyKLYUHVJFUBOKSY-FIRIVFDPSA-N
MW578.76 g/mol
LogP6.02
Rot. Bonds6

About 1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one

1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one (PubChem CID 22947871) has the molecular formula C36H42N4O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is 1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one
PubChem CID22947871
Molecular FormulaC36H42N4O3
Molecular Weight578.76 g/mol
Exact Mass578.33
IUPAC Name1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one
SMILESCCC(=O)n1c(=O)n(C2CCN([C@@H]3CCN(C(=O)c4cc(C)cc(C)c4)[C@H](Cc4ccccc4)C3)CC2)c2ccccc21
InChIInChI=1S/C36H42N4O3/c1-4-34(41)40-33-13-9-8-12-32(33)39(36(40)43)29-14-17-37(18-15-29)30-16-19-38(31(24-30)23-27-10-6-5-7-11-27)35(42)28-21-25(2)20-26(3)22-28/h5-13,20-22,29-31H,4,14-19,23-24H2,1-3H3/t30-,31-/m1/s1
InChIKeyKLYUHVJFUBOKSY-FIRIVFDPSA-N
XLogP6.02
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one?
The IUPAC name of 1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one (CID 22947871) is 1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one?
The canonical SMILES for 1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one is CCC(=O)n1c(=O)n(C2CCN([C@@H]3CCN(C(=O)c4cc(C)cc(C)c4)[C@H](Cc4ccccc4)C3)CC2)c2ccccc21.
What is the InChIKey of 1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one?
The InChIKey is KLYUHVJFUBOKSY-FIRIVFDPSA-N. The full InChI is InChI=1S/C36H42N4O3/c1-4-34(41)40-33-13-9-8-12-32(33)39(36(40)43)29-14-17-37(18-15-29)30-16-19-38(31(24-30)23-27-10-6-5-7-11-27)35(42)28-21-25(2)20-26(3)22-28/h5-13,20-22,29-31H,4,14-19,23-24H2,1-3H3/t30-,31-/m1/s1.
What are the key properties of 1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one?
1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one has a molecular weight of 578.76 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one is sourced from PubChem (CID 22947871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).