N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide

C27H31N3O2 — CID 171555854

About N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide

N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 171555854) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
• PubChem CID: 171555854
• Molecular Formula: C27H31N3O2
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.24
• IUPAC Name: N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
• SMILES: C=C(/C=C(C)\C(=C/C)c1cc2cnc(NC(=O)C3CC3)cc2c(C2CC2)n1)C(=O)CCC
• InChI: InChI=1S/C27H31N3O2/c1-5-7-24(31)17(4)12-16(3)21(6-2)23-13-20-15-28-25(30-27(32)19-10-11-19)14-22(20)26(29-23)18-8-9-18/h6,12-15,18-19H,4-5,7-11H2,1-3H3,(H,28,30,32)/b16-12-,21-6+
• InChIKey: NOVBXKJQPCHAJB-PNTBXUJVSA-N
• XLogP: 6.13
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide (CID 171555854) is N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide is C=C(/C=C(C)\C(=C/C)c1cc2cnc(NC(=O)C3CC3)cc2c(C2CC2)n1)C(=O)CCC.

What is the InChIKey of N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide?

The InChIKey is NOVBXKJQPCHAJB-PNTBXUJVSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-5-7-24(31)17(4)12-16(3)21(6-2)23-13-20-15-28-25(30-27(32)19-10-11-19)14-22(20)26(29-23)18-8-9-18/h6,12-15,18-19H,4-5,7-11H2,1-3H3,(H,28,30,32)/b16-12-,21-6+.

What are the key properties of N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide?

N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 429.56 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 171555854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).