N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide

C25H32N4O2 — CID 171555925

About N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide

N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 171555925) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
• PubChem CID: 171555925
• Molecular Formula: C25H32N4O2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.25
• IUPAC Name: N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
• SMILES: [H]/N=C(C(/C)=C\C(=C(/C)CC)C(O)CCC)\c1cc2cnc(NC(=O)C3CC3)cc2cn1
• InChI: InChI=1S/C25H32N4O2/c1-5-7-22(30)20(15(3)6-2)10-16(4)24(26)21-11-18-14-28-23(12-19(18)13-27-21)29-25(31)17-8-9-17/h10-14,17,22,26,30H,5-9H2,1-4H3,(H,28,29,31)/b16-10-,20-15-,26-24-
• InChIKey: CHGIRNPNRYPGNW-LBKJBPMNSA-N
• XLogP: 5.18
• TPSA: 98.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide (CID 171555925) is N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide is [H]/N=C(C(/C)=C\C(=C(/C)CC)C(O)CCC)\c1cc2cnc(NC(=O)C3CC3)cc2cn1.

What is the InChIKey of N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide?

The InChIKey is CHGIRNPNRYPGNW-LBKJBPMNSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-5-7-22(30)20(15(3)6-2)10-16(4)24(26)21-11-18-14-28-23(12-19(18)13-27-21)29-25(31)17-8-9-17/h10-14,17,22,26,30H,5-9H2,1-4H3,(H,28,29,31)/b16-10-,20-15-,26-24-.

What are the key properties of N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide?

N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 420.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 171555925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).