N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide

C₃₃H₃₀ClN₇O₄ — CID 158838801

About N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide

N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide (PubChem CID 158838801) has the molecular formula C₃₃H₃₀ClN₇O₄ and a molecular weight of 624.10 g/mol. Its IUPAC name is N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide
• PubChem CID: 158838801
• Molecular Formula: C₃₃H₃₀ClN₇O₄
• Molecular Weight: 624.10 g/mol
• Exact Mass: 623.20
• IUPAC Name: N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide
• SMILES: CC(=O)c1ccc(CC(=O)C2c3cc(N(C)C(=O)C4CC4)cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C33H30ClN7O4/c1-20(42)22-5-3-21(4-6-22)15-30(43)32-27-17-26(39(2)33(45)23-7-8-23)18-35-28(27)13-14-40(32)31(44)12-9-24-16-25(34)10-11-29(24)41-19-36-37-38-41/h3-6,9-12,16-19,23,32H,7-8,13-15H2,1-2H3/b12-9+
• InChIKey: IICWZTHDHBZZTF-FMIVXFBMSA-N
• XLogP: 4.24
• TPSA: 131.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.10
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide?

The IUPAC name of N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide (CID 158838801) is N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide.

What is the SMILES notation for N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide?

The canonical SMILES for N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide is CC(=O)c1ccc(CC(=O)C2c3cc(N(C)C(=O)C4CC4)cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide?

The InChIKey is IICWZTHDHBZZTF-FMIVXFBMSA-N. The full InChI is InChI=1S/C33H30ClN7O4/c1-20(42)22-5-3-21(4-6-22)15-30(43)32-27-17-26(39(2)33(45)23-7-8-23)18-35-28(27)13-14-40(32)31(44)12-9-24-16-25(34)10-11-29(24)41-19-36-37-38-41/h3-6,9-12,16-19,23,32H,7-8,13-15H2,1-2H3/b12-9+.

What are the key properties of N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide?

N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide has a molecular weight of 624.10 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-acetylphenyl)acetyl]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 158838801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158838801 — identifiers, structure, computed properties (public domain)

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