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

C33H31Cl2N5O2 — CID 163547412

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

7-(2-amino-4-chlorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one (PubChem CID 163547412) has the molecular formula C33H31Cl2N5O2 and a molecular weight of 600.55 g/mol. Its IUPAC name is 7-(2-amino-4-chlorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-4-chlorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
• PubChem CID: 163547412
• Molecular Formula: C33H31Cl2N5O2
• Molecular Weight: 600.55 g/mol
• Exact Mass: 599.19
• IUPAC Name: 7-(2-amino-4-chlorophenyl)-6-chloro-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(-c3ccc(Cl)cc3N)cc2n(-c2ccccc2C(C)C)c1=O
• InChI: InChI=1S/C33H31Cl2N5O2/c1-6-30(41)38-13-14-39(20(4)18-38)32-25-16-26(35)24(23-12-11-21(34)15-27(23)36)17-29(25)40(33(42)31(32)37-5)28-10-8-7-9-22(28)19(2)3/h6-12,15-17,19-20H,1,13-14,18,36H2,2-4H3/t20-/m0/s1
• InChIKey: GXFDJBTZNVBHGD-FQEVSTJZSA-N
• XLogP: 7.44
• TPSA: 75.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.55
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 7-(2-amino-4-chlorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one?

The IUPAC name of 7-(2-amino-4-chlorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one (CID 163547412) is 7-(2-amino-4-chlorophenyl)-6-chloro-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 7-(2-amino-4-chlorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one?

The canonical SMILES for 7-(2-amino-4-chlorophenyl)-6-chloro-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(-c3ccc(Cl)cc3N)cc2n(-c2ccccc2C(C)C)c1=O.

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

The InChIKey is GXFDJBTZNVBHGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H31Cl2N5O2/c1-6-30(41)38-13-14-39(20(4)18-38)32-25-16-26(35)24(23-12-11-21(34)15-27(23)36)17-29(25)40(33(42)31(32)37-5)28-10-8-7-9-22(28)19(2)3/h6-12,15-17,19-20H,1,13-14,18,36H2,2-4H3/t20-/m0/s1.

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

7-(2-amino-4-chlorophenyl)-6-chloro-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 600.55 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-4-chlorophenyl)-6-chloro-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 163547412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).