methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C32H32N2O3 — CID 71043140

IUPACmethyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(N(C)C)cc3)C2)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H32N2O3/c1-20-29(32(36)37-4)30(24-12-10-22(11-13-24)21-8-6-5-7-9-21)31-27(33-20)18-25(19-28(31)35)23-14-16-26(17-15-23)34(2)3/h5-17,25,30,33H,18-19H2,1-4H3
InChIKeyAMJXMOUZCJYKBR-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.95
Rot. Bonds5

About methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 71043140) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID71043140
Molecular FormulaC32H32N2O3
Molecular Weight492.62 g/mol
Exact Mass492.24
IUPAC Namemethyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(N(C)C)cc3)C2)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H32N2O3/c1-20-29(32(36)37-4)30(24-12-10-22(11-13-24)21-8-6-5-7-9-21)31-27(33-20)18-25(19-28(31)35)23-14-16-26(17-15-23)34(2)3/h5-17,25,30,33H,18-19H2,1-4H3
InChIKeyAMJXMOUZCJYKBR-UHFFFAOYSA-N
XLogP5.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 71043140) is methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(N(C)C)cc3)C2)C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is AMJXMOUZCJYKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-20-29(32(36)37-4)30(24-12-10-22(11-13-24)21-8-6-5-7-9-21)31-27(33-20)18-25(19-28(31)35)23-14-16-26(17-15-23)34(2)3/h5-17,25,30,33H,18-19H2,1-4H3.
What are the key properties of methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 71043140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).