(E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide

C34H38N6O — CID 142467277

About (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide

(E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide (PubChem CID 142467277) has the molecular formula C34H38N6O and a molecular weight of 546.72 g/mol. Its IUPAC name is (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide
• PubChem CID: 142467277
• Molecular Formula: C34H38N6O
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.31
• IUPAC Name: (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide
• SMILES: CN1CCC(NC(=O)/C=C/c2ccc(-c3cc(Nc4ccc(CN5CCCC5)cc4)c4cnccc4n3)cc2)CC1
• InChI: InChI=1S/C34H38N6O/c1-39-20-15-29(16-21-39)37-34(41)13-8-25-4-9-27(10-5-25)32-22-33(30-23-35-17-14-31(30)38-32)36-28-11-6-26(7-12-28)24-40-18-2-3-19-40/h4-14,17,22-23,29H,2-3,15-16,18-21,24H2,1H3,(H,36,38)(H,37,41)/b13-8+
• InChIKey: BKDOTQYPGBIDSO-MDWZMJQESA-N
• XLogP: 5.86
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide (CID 142467277) is (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide is CN1CCC(NC(=O)/C=C/c2ccc(-c3cc(Nc4ccc(CN5CCCC5)cc4)c4cnccc4n3)cc2)CC1.

What is the InChIKey of (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide?

The InChIKey is BKDOTQYPGBIDSO-MDWZMJQESA-N. The full InChI is InChI=1S/C34H38N6O/c1-39-20-15-29(16-21-39)37-34(41)13-8-25-4-9-27(10-5-25)32-22-33(30-23-35-17-14-31(30)38-32)36-28-11-6-26(7-12-28)24-40-18-2-3-19-40/h4-14,17,22-23,29H,2-3,15-16,18-21,24H2,1H3,(H,36,38)(H,37,41)/b13-8+.

What are the key properties of (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide?

(E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide has a molecular weight of 546.72 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(1-methylpiperidin-4-yl)-3-[4-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 142467277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).