N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide

C31H38Cl2N4O3 — CID 145053272

About N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide

N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide (PubChem CID 145053272) has the molecular formula C31H38Cl2N4O3 and a molecular weight of 585.58 g/mol. Its IUPAC name is N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide.

Molecular Properties

• Compound Name: N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide
• PubChem CID: 145053272
• Molecular Formula: C31H38Cl2N4O3
• Molecular Weight: 585.58 g/mol
• Exact Mass: 584.23
• IUPAC Name: N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide
• SMILES: CC(=O)c1nnc2cc(OC(C)(C)C)c(NC(=O)CCCCCC3CCCC3)cc2c1Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C31H38Cl2N4O3/c1-19(38)29-30(34-21-14-15-23(32)24(33)16-21)22-17-26(27(40-31(2,3)4)18-25(22)36-37-29)35-28(39)13-7-5-6-10-20-11-8-9-12-20/h14-18,20H,5-13H2,1-4H3,(H,34,36)(H,35,39)
• InChIKey: LFVKTZPKUGXWES-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide?

The IUPAC name of N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide (CID 145053272) is N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide.

What is the SMILES notation for N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide?

The canonical SMILES for N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide is CC(=O)c1nnc2cc(OC(C)(C)C)c(NC(=O)CCCCCC3CCCC3)cc2c1Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide?

The InChIKey is LFVKTZPKUGXWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N4O3/c1-19(38)29-30(34-21-14-15-23(32)24(33)16-21)22-17-26(27(40-31(2,3)4)18-25(22)36-37-29)35-28(39)13-7-5-6-10-20-11-8-9-12-20/h14-18,20H,5-13H2,1-4H3,(H,34,36)(H,35,39).

What are the key properties of N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide?

N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide has a molecular weight of 585.58 g/mol, XLogP of 9.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide is sourced from PubChem (CID 145053272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).