6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one

C25H28N4O4 — CID 137337152

IUPAC6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
SMILESO=C1CN(C(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCC(O)CC2)C[C@H](Cc2ccccc2)N1
InChIInChI=1S/C25H28N4O4/c30-20-9-7-19(8-10-20)29-22-11-6-17(13-21(22)27-25(29)33)24(32)28-14-18(26-23(31)15-28)12-16-4-2-1-3-5-16/h1-6,11,13,18-20,30H,7-10,12,14-15H2,(H,26,31)(H,27,33)/t18-,19?,20?/m0/s1
InChIKeyXXJATJGAXSWVCU-HDYDNRTBSA-N
MW448.52 g/mol
LogP1.99
Rot. Bonds4

About 6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one

6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one (PubChem CID 137337152) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
PubChem CID137337152
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
SMILESO=C1CN(C(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCC(O)CC2)C[C@H](Cc2ccccc2)N1
InChIInChI=1S/C25H28N4O4/c30-20-9-7-19(8-10-20)29-22-11-6-17(13-21(22)27-25(29)33)24(32)28-14-18(26-23(31)15-28)12-16-4-2-1-3-5-16/h1-6,11,13,18-20,30H,7-10,12,14-15H2,(H,26,31)(H,27,33)/t18-,19?,20?/m0/s1
InChIKeyXXJATJGAXSWVCU-HDYDNRTBSA-N
XLogP1.99
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxycyclohexyl)-6-(4-phenylpiperidine-1-carbonyl)-1H-benzimidazol-2-one
CID 119074354
(6S)-6-benzyl-4-[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]piperazin-2-one
CID 172660694
3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
CID 70115038
1-(1-cyclopropyl-2-oxo-3H-benzimidazole-5-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 136552219
3-cyclopentyl-6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-benzimidazol-2-one
CID 119638825
6-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-3-cyclopentyl-1H-benzimidazol-2-one
CID 120747294
1-(4-hydroxycyclohexyl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
CID 70780487
6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-3-cyclopentyl-1H-benzimidazol-2-one
CID 119486752
1-[4-(benzylamino)cyclohexyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 22558089
3-(4-hydroxycyclohexyl)-6-[2-(1-methyltetrazol-5-yl)morpholine-4-carbonyl]-1H-benzimidazol-2-one
CID 157014401
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
1-(4-hydroxycyclohexyl)-N-(2-morpholin-4-ylethyl)-2-oxo-3H-benzimidazole-5-carboxamide
CID 70771286

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one (CID 137337152) is 6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one is O=C1CN(C(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCC(O)CC2)C[C@H](Cc2ccccc2)N1.
What is the InChIKey of 6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one?
The InChIKey is XXJATJGAXSWVCU-HDYDNRTBSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-20-9-7-19(8-10-20)29-22-11-6-17(13-21(22)27-25(29)33)24(32)28-14-18(26-23(31)15-28)12-16-4-2-1-3-5-16/h1-6,11,13,18-20,30H,7-10,12,14-15H2,(H,26,31)(H,27,33)/t18-,19?,20?/m0/s1.
What are the key properties of 6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one?
6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one has a molecular weight of 448.52 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-benzyl-5-oxopiperazine-1-carbonyl]-3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 137337152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).