6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one

C36H35ClN4O2 — CID 163507758

About 6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one

6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one (PubChem CID 163507758) has the molecular formula C36H35ClN4O2 and a molecular weight of 591.16 g/mol. Its IUPAC name is 6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
• PubChem CID: 163507758
• Molecular Formula: C36H35ClN4O2
• Molecular Weight: 591.16 g/mol
• Exact Mass: 590.24
• IUPAC Name: 6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
• SMILES: [C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3C3CC3)cc2n(-c2ccccc2C(C)C)c1=O
• InChI: InChI=1S/C36H35ClN4O2/c1-6-33(42)39-17-18-40(23(4)21-39)35-29-19-30(37)28(27-13-8-7-12-26(27)24-15-16-24)20-32(29)41(36(43)34(35)38-5)31-14-10-9-11-25(31)22(2)3/h6-14,19-20,22-24H,1,15-18,21H2,2-4H3/t23-/m0/s1
• InChIKey: CZZMGXNOXUXFPV-QHCPKHFHSA-N
• XLogP: 8.09
• TPSA: 49.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.16
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one?

The IUPAC name of 6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one (CID 163507758) is 6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one.

What is the SMILES notation for 6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one?

The canonical SMILES for 6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one is [C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3C3CC3)cc2n(-c2ccccc2C(C)C)c1=O.

What is the InChIKey of 6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one?

The InChIKey is CZZMGXNOXUXFPV-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H35ClN4O2/c1-6-33(42)39-17-18-40(23(4)21-39)35-29-19-30(37)28(27-13-8-7-12-26(27)24-15-16-24)20-32(29)41(36(43)34(35)38-5)31-14-10-9-11-25(31)22(2)3/h6-14,19-20,22-24H,1,15-18,21H2,2-4H3/t23-/m0/s1.

What are the key properties of 6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one?

6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one has a molecular weight of 591.16 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one is sourced from PubChem (CID 163507758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).