N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide

C30H31ClN4O2 — CID 153440518

About N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide

N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 153440518) has the molecular formula C30H31ClN4O2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 153440518
• Molecular Formula: C30H31ClN4O2
• Molecular Weight: 515.06 g/mol
• Exact Mass: 514.21
• IUPAC Name: N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: CCC(=O)/C=C/c1cncc(N(Cc2cccc3cc4cnn(C)c4c(Cl)c23)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C30H31ClN4O2/c1-3-26(36)13-12-20-14-25(18-32-16-20)35(30(37)21-8-5-4-6-9-21)19-23-11-7-10-22-15-24-17-33-34(2)29(24)28(31)27(22)23/h7,10-18,21H,3-6,8-9,19H2,1-2H3/b13-12+
• InChIKey: LIACCRHVKOULGD-OUKQBFOZSA-N
• XLogP: 6.88
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.06
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide (CID 153440518) is N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide is CCC(=O)/C=C/c1cncc(N(Cc2cccc3cc4cnn(C)c4c(Cl)c23)C(=O)C2CCCCC2)c1.

What is the InChIKey of N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide?

The InChIKey is LIACCRHVKOULGD-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H31ClN4O2/c1-3-26(36)13-12-20-14-25(18-32-16-20)35(30(37)21-8-5-4-6-9-21)19-23-11-7-10-22-15-24-17-33-34(2)29(24)28(31)27(22)23/h7,10-18,21H,3-6,8-9,19H2,1-2H3/b13-12+.

What are the key properties of N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide?

N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 515.06 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(9-chloro-1-methylbenzo[f]indazol-8-yl)methyl]-N-[5-[(E)-3-oxopent-1-enyl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 153440518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).