[1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C30H32N6O2 — CID 44579866

IUPAC[1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1nc2ccccc2n1Cc1ccccc1)N1CCC(C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C30H32N6O2/c37-29(35-20-18-33(19-21-35)25-10-14-31-15-11-25)24-12-16-34(17-13-24)30(38)28-32-26-8-4-5-9-27(26)36(28)22-23-6-2-1-3-7-23/h1-11,14-15,24H,12-13,16-22H2
InChIKeyJTXJODQXRHMMBE-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.68
Rot. Bonds5

About [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 44579866) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID44579866
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name[1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1nc2ccccc2n1Cc1ccccc1)N1CCC(C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C30H32N6O2/c37-29(35-20-18-33(19-21-35)25-10-14-31-15-11-25)24-12-16-34(17-13-24)30(38)28-32-26-8-4-5-9-27(26)36(28)22-23-6-2-1-3-7-23/h1-11,14-15,24H,12-13,16-22H2
InChIKeyJTXJODQXRHMMBE-UHFFFAOYSA-N
XLogP3.68
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1-benzylbenzimidazol-2-yl)piperazin-1-yl]-cyclohexylmethanone
CID 46375652
1-benzyl-3-[4-(cyclobutanecarbonyl)piperazin-1-yl]quinoxalin-2-one
CID 50837523
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoic acid
CID 21462701
[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124814185
2-phenyl-1-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 1331173
1-benzyl-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoxalin-2-one
CID 46393085
(4-benzylpiperazin-1-yl)-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124797684
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124793734
4-benzyl-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 53021545
[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124792119
1-[1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 20886884

Frequently Asked Questions

What is the IUPAC name of [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 44579866) is [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(c1nc2ccccc2n1Cc1ccccc1)N1CCC(C(=O)N2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is JTXJODQXRHMMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c37-29(35-20-18-33(19-21-35)25-10-14-31-15-11-25)24-12-16-34(17-13-24)30(38)28-32-26-8-4-5-9-27(26)36(28)22-23-6-2-1-3-7-23/h1-11,14-15,24H,12-13,16-22H2.
What are the key properties of [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 508.63 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 44579866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).