6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one

C30H32Cl2N5O2P — CID 142199563

IUPAC6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CC(c2cccc(Cl)c2)c2cc(C(N)(c3cc(CCP(C)(C)=O)cc(Cl)n3)c3cncn3C)ccc21
InChIInChI=1S/C30H32Cl2N5O2P/c1-36-18-34-17-27(36)30(33,26-12-19(13-28(32)35-26)10-11-40(3,4)39)21-8-9-25-24(15-21)23(16-29(38)37(25)2)20-6-5-7-22(31)14-20/h5-9,12-15,17-18,23H,10-11,16,33H2,1-4H3
InChIKeyDYZXEMHHHMSWGH-UHFFFAOYSA-N
MW596.50 g/mol
LogP6.04
Rot. Bonds7

About 6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one

6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 142199563) has the molecular formula C30H32Cl2N5O2P and a molecular weight of 596.50 g/mol. Its IUPAC name is 6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID142199563
Molecular FormulaC30H32Cl2N5O2P
Molecular Weight596.50 g/mol
Exact Mass595.17
IUPAC Name6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CC(c2cccc(Cl)c2)c2cc(C(N)(c3cc(CCP(C)(C)=O)cc(Cl)n3)c3cncn3C)ccc21
InChIInChI=1S/C30H32Cl2N5O2P/c1-36-18-34-17-27(36)30(33,26-12-19(13-28(32)35-26)10-11-40(3,4)39)21-8-9-25-24(15-21)23(16-29(38)37(25)2)20-6-5-7-22(31)14-20/h5-9,12-15,17-18,23H,10-11,16,33H2,1-4H3
InChIKeyDYZXEMHHHMSWGH-UHFFFAOYSA-N
XLogP6.04
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one (CID 142199563) is 6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CC(c2cccc(Cl)c2)c2cc(C(N)(c3cc(CCP(C)(C)=O)cc(Cl)n3)c3cncn3C)ccc21.
What is the InChIKey of 6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is DYZXEMHHHMSWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N5O2P/c1-36-18-34-17-27(36)30(33,26-12-19(13-28(32)35-26)10-11-40(3,4)39)21-8-9-25-24(15-21)23(16-29(38)37(25)2)20-6-5-7-22(31)14-20/h5-9,12-15,17-18,23H,10-11,16,33H2,1-4H3.
What are the key properties of 6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one?
6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 596.50 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-[6-chloro-4-(2-dimethylphosphorylethyl)-2-pyridinyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 142199563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).