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-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one

C97H95Cl4N17O7 — CID 163547411

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-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one (PubChem CID 163547411) has the molecular formula C97H95Cl4N17O7 and a molecular weight of 1752.75 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;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
• PubChem CID: 163547411
• Molecular Formula: C97H95Cl4N17O7
• Molecular Weight: 1752.75 g/mol
• Exact Mass: 1749.64
• 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;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-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.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3cncc(N)c3)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3cnn(CCO)c3)cc2n(-c2ccccc2C(C)C)c1=O
• InChI: InChI=1S/C33H31Cl2N5O2.C32H33ClN6O3.C32H31ClN6O2/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;1-6-29(41)36-11-12-38(21(4)18-36)31-25-15-26(33)24(22-17-35-37(19-22)13-14-40)16-28(25)39(32(42)30(31)34-5)27-10-8-7-9-23(27)20(2)3;1-6-29(40)37-11-12-38(20(4)18-37)31-25-14-26(33)24(21-13-22(34)17-36-16-21)15-28(25)39(32(41)30(31)35-5)27-10-8-7-9-23(27)19(2)3/h6-12,15-17,19-20H,1,13-14,18,36H2,2-4H3;6-10,15-17,19-21,40H,1,11-14,18H2,2-4H3;6-10,13-17,19-20H,1,11-12,18,34H2,2-4H3/t20-;21-;20-/m000/s1
• InChIKey: FGFYRENEWXTSCK-XWABQTTPSA-N
• XLogP: 19.03
• TPSA: 252.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.75
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one (CID 163547411) 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;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-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.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3cncc(N)c3)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3cnn(CCO)c3)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;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one?

The InChIKey is FGFYRENEWXTSCK-XWABQTTPSA-N. The full InChI is InChI=1S/C33H31Cl2N5O2.C32H33ClN6O3.C32H31ClN6O2/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;1-6-29(41)36-11-12-38(21(4)18-36)31-25-15-26(33)24(22-17-35-37(19-22)13-14-40)16-28(25)39(32(42)30(31)34-5)27-10-8-7-9-23(27)20(2)3;1-6-29(40)37-11-12-38(20(4)18-37)31-25-14-26(33)24(21-13-22(34)17-36-16-21)15-28(25)39(32(41)30(31)35-5)27-10-8-7-9-23(27)19(2)3/h6-12,15-17,19-20H,1,13-14,18,36H2,2-4H3;6-10,15-17,19-21,40H,1,11-14,18H2,2-4H3;6-10,13-17,19-20H,1,11-12,18,34H2,2-4H3/t20-;21-;20-/m000/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-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-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 1752.75 g/mol, XLogP of 19.03, 17 rotatable bonds, 3 hydrogen bond donors, and 18 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;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-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 163547411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).