(3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile

C31H38N6O — CID 142349600

About (3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile

(3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile (PubChem CID 142349600) has the molecular formula C31H38N6O and a molecular weight of 510.69 g/mol. Its IUPAC name is (3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

• Compound Name: (3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile
• PubChem CID: 142349600
• Molecular Formula: C31H38N6O
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.31
• IUPAC Name: (3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile
• SMILES: C=C/C=C(\C(=C)C#N)N1CCC(Nc2cc(C(=O)N3CCN(c4ccccn4)C(C)C3)c(C)cc2C)CC1
• InChI: InChI=1S/C31H38N6O/c1-6-9-29(24(4)20-32)35-14-11-26(12-15-35)34-28-19-27(22(2)18-23(28)3)31(38)36-16-17-37(25(5)21-36)30-10-7-8-13-33-30/h6-10,13,18-19,25-26,34H,1,4,11-12,14-17,21H2,2-3,5H3/b29-9+
• InChIKey: LGPMJDOWQIOFPG-GESPGMLMSA-N
• XLogP: 5.08
• TPSA: 75.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile?

The IUPAC name of (3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile (CID 142349600) is (3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile.

What is the SMILES notation for (3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile?

The canonical SMILES for (3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile is C=C/C=C(\C(=C)C#N)N1CCC(Nc2cc(C(=O)N3CCN(c4ccccn4)C(C)C3)c(C)cc2C)CC1.

What is the InChIKey of (3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile?

The InChIKey is LGPMJDOWQIOFPG-GESPGMLMSA-N. The full InChI is InChI=1S/C31H38N6O/c1-6-9-29(24(4)20-32)35-14-11-26(12-15-35)34-28-19-27(22(2)18-23(28)3)31(38)36-16-17-37(25(5)21-36)30-10-7-8-13-33-30/h6-10,13,18-19,25-26,34H,1,4,11-12,14-17,21H2,2-3,5H3/b29-9+.

What are the key properties of (3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile?

(3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 510.69 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 142349600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).