4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile

C32H35N7O2 — CID 118378646

IUPAC4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C#N)cc6)CC5)[nH]c4c3)CC2)cn1
InChIInChI=1S/C32H35N7O2/c1-41-30-9-6-25(20-34-30)22-37-12-10-26(11-13-37)27-7-8-28-29(18-27)36-31(35-28)32(40)39-16-14-38(15-17-39)21-24-4-2-23(19-33)3-5-24/h2-9,18,20,26H,10-17,21-22H2,1H3,(H,35,36)
InChIKeyFZCFJOURTVGXMQ-UHFFFAOYSA-N
MW549.68 g/mol
LogP4.18
Rot. Bonds7

About 4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 118378646) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID118378646
Molecular FormulaC32H35N7O2
Molecular Weight549.68 g/mol
Exact Mass549.29
IUPAC Name4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C#N)cc6)CC5)[nH]c4c3)CC2)cn1
InChIInChI=1S/C32H35N7O2/c1-41-30-9-6-25(20-34-30)22-37-12-10-26(11-13-37)27-7-8-28-29(18-27)36-31(35-28)32(40)39-16-14-38(15-17-39)21-24-4-2-23(19-33)3-5-24/h2-9,18,20,26H,10-17,21-22H2,1H3,(H,35,36)
InChIKeyFZCFJOURTVGXMQ-UHFFFAOYSA-N
XLogP4.18
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile (CID 118378646) is 4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile is COc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C#N)cc6)CC5)[nH]c4c3)CC2)cn1.
What is the InChIKey of 4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is FZCFJOURTVGXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-41-30-9-6-25(20-34-30)22-37-12-10-26(11-13-37)27-7-8-28-29(18-27)36-31(35-28)32(40)39-16-14-38(15-17-39)21-24-4-2-23(19-33)3-5-24/h2-9,18,20,26H,10-17,21-22H2,1H3,(H,35,36).
What are the key properties of 4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 549.68 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-benzimidazole-2-carbonyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 118378646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).