[1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone

C31H40N6O2 — CID 44579889

IUPAC[1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
SMILESCN1CCC(N2CCN(C(=O)C3CCN(C(=O)c4nc5ccccc5n4Cc4ccccc4)CC3)CC2)CC1
InChIInChI=1S/C31H40N6O2/c1-33-15-13-26(14-16-33)34-19-21-36(22-20-34)30(38)25-11-17-35(18-12-25)31(39)29-32-27-9-5-6-10-28(27)37(29)23-24-7-3-2-4-8-24/h2-10,25-26H,11-23H2,1H3
InChIKeyZBCHGVJFUSYOMJ-UHFFFAOYSA-N
MW528.70 g/mol
LogP3.18
Rot. Bonds5

About [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone

[1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone (PubChem CID 44579889) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
PubChem CID44579889
Molecular FormulaC31H40N6O2
Molecular Weight528.70 g/mol
Exact Mass528.32
IUPAC Name[1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
SMILESCN1CCC(N2CCN(C(=O)C3CCN(C(=O)c4nc5ccccc5n4Cc4ccccc4)CC3)CC2)CC1
InChIInChI=1S/C31H40N6O2/c1-33-15-13-26(14-16-33)34-19-21-36(22-20-34)30(38)25-11-17-35(18-12-25)31(39)29-32-27-9-5-6-10-28(27)37(29)23-24-7-3-2-4-8-24/h2-10,25-26H,11-23H2,1H3
InChIKeyZBCHGVJFUSYOMJ-UHFFFAOYSA-N
XLogP3.18
TPSA64.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone (CID 44579889) is [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone is CN1CCC(N2CCN(C(=O)C3CCN(C(=O)c4nc5ccccc5n4Cc4ccccc4)CC3)CC2)CC1.
What is the InChIKey of [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is ZBCHGVJFUSYOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-33-15-13-26(14-16-33)34-19-21-36(22-20-34)30(38)25-11-17-35(18-12-25)31(39)29-32-27-9-5-6-10-28(27)37(29)23-24-7-3-2-4-8-24/h2-10,25-26H,11-23H2,1H3.
What are the key properties of [1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone?
[1-(1-benzylbenzimidazole-2-carbonyl)piperidin-4-yl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 528.70 g/mol, XLogP of 3.18, 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-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 44579889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).