4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile

C32H35N5O2 — CID 159475026

IUPAC4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Cc1ccc(C(=O)N2CCN(C)CC2)cn1
InChIInChI=1S/C32H35N5O2/c1-23-3-6-27(31(38)36-13-11-26(12-14-36)25-7-4-24(21-33)5-8-25)19-29(23)20-30-10-9-28(22-34-30)32(39)37-17-15-35(2)16-18-37/h3-10,19,22,26H,11-18,20H2,1-2H3
InChIKeyQJMMHRXQNNUYKK-UHFFFAOYSA-N
MW521.67 g/mol
LogP4.26
Rot. Bonds5

About 4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile

4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 159475026) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile
PubChem CID159475026
Molecular FormulaC32H35N5O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Cc1ccc(C(=O)N2CCN(C)CC2)cn1
InChIInChI=1S/C32H35N5O2/c1-23-3-6-27(31(38)36-13-11-26(12-14-36)25-7-4-24(21-33)5-8-25)19-29(23)20-30-10-9-28(22-34-30)32(39)37-17-15-35(2)16-18-37/h3-10,19,22,26H,11-18,20H2,1-2H3
InChIKeyQJMMHRXQNNUYKK-UHFFFAOYSA-N
XLogP4.26
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 159982775
1-[6-[[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]methyl]-3-pyridinyl]-3-methylbutan-1-one;4-[1-[4-methyl-3-[[6-(propan-2-ylamino)-3H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoyl]piperidin-4-yl]benzonitrile
CID 158021886
N'-[2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]acetyl]pyridine-4-carbohydrazide
CID 161392922
N-[5-[4-(4-cyanophenyl)azepane-1-carbonyl]-2-methylphenyl]-6-(2-methylpropyl)pyridine-3-carboxamide
CID 148998504
4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 90874745
5-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
CID 69165329
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide
CID 69166223
4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;1-(6-chloro-3-pyridinyl)-3-methylbutan-1-one;2-(2-ditert-butylphosphanylphenyl)-N,N-dimethylaniline;methane;4-[1-[4-methyl-3-[[5-(3-methylbutanoyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile
CID 159456729
N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide
CID 126514803
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
6-[1-[4-methyl-3-(4-methyl-2-oxopentyl)benzoyl]piperidin-4-yl]pyridine-3-carbonitrile
CID 149097432

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile (CID 159475026) is 4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Cc1ccc(C(=O)N2CCN(C)CC2)cn1.
What is the InChIKey of 4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is QJMMHRXQNNUYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-23-3-6-27(31(38)36-13-11-26(12-14-36)25-7-4-24(21-33)5-8-25)19-29(23)20-30-10-9-28(22-34-30)32(39)37-17-15-35(2)16-18-37/h3-10,19,22,26H,11-18,20H2,1-2H3.
What are the key properties of 4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 521.67 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-methyl-3-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 159475026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).