ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate

C25H25N3O6 — CID 1042052

IUPACethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25N3O6/c1-3-34-25(30)23-21(15-7-9-17(10-8-15)28(31)32)22-19(5-4-6-20(22)29)27(24(23)26)16-11-13-18(33-2)14-12-16/h7-14,21H,3-6,26H2,1-2H3/t21-/m1/s1
InChIKeyNEZHPNOAUMOHGD-OAQYLSRUSA-N
MW463.49 g/mol
LogP3.95
Rot. Bonds6

About ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate

ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1042052) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID1042052
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Nameethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25N3O6/c1-3-34-25(30)23-21(15-7-9-17(10-8-15)28(31)32)22-19(5-4-6-20(22)29)27(24(23)26)16-11-13-18(33-2)14-12-16/h7-14,21H,3-6,26H2,1-2H3/t21-/m1/s1
InChIKeyNEZHPNOAUMOHGD-OAQYLSRUSA-N
XLogP3.95
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
CID 1241106
(4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one
CID 136897352
(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one
CID 135420216
2-amino-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4006061
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3692379
methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate
CID 5073645
(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361271
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40732394
ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3740006
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate (CID 1042052) is ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NEZHPNOAUMOHGD-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-3-34-25(30)23-21(15-7-9-17(10-8-15)28(31)32)22-19(5-4-6-20(22)29)27(24(23)26)16-11-13-18(33-2)14-12-16/h7-14,21H,3-6,26H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1042052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).