(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H24N2O6 — CID 1361271

IUPAC(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H24N2O6/c1-15-22(25(29)33-14-16-6-12-19(32-2)13-7-16)23(17-8-10-18(11-9-17)27(30)31)24-20(26-15)4-3-5-21(24)28/h6-13,23,26H,3-5,14H2,1-2H3/t23-/m0/s1
InChIKeyWHNOTLGSIJOLOU-QHCPKHFHSA-N
MW448.48 g/mol
LogP4.31
Rot. Bonds6

About (4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1361271) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1361271
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H24N2O6/c1-15-22(25(29)33-14-16-6-12-19(32-2)13-7-16)23(17-8-10-18(11-9-17)27(30)31)24-20(26-15)4-3-5-21(24)28/h6-13,23,26H,3-5,14H2,1-2H3/t23-/m0/s1
InChIKeyWHNOTLGSIJOLOU-QHCPKHFHSA-N
XLogP4.31
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (4R)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123230
(4-methoxyphenyl)methyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113121
(4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007521
methyl 4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2892359
(4-methoxyphenyl)methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073306
cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2917369
(4-methoxyphenyl)methyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863530
benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101362
3-acetyl-4-(4-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 14955184
(4-methoxyphenyl)methyl (4R)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360143
methyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118850
methyl (4S,7R)-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118848

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1361271) is (4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is WHNOTLGSIJOLOU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-15-22(25(29)33-14-16-6-12-19(32-2)13-7-16)23(17-8-10-18(11-9-17)27(30)31)24-20(26-15)4-3-5-21(24)28/h6-13,23,26H,3-5,14H2,1-2H3/t23-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1361271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).