ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate

C23H23N3O4 — CID 71601612

IUPACethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate
SMILESCCOC(=O)C12C=C(c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)N=C1CCCC2
InChIInChI=1S/C23H23N3O4/c1-2-30-22(27)23-15-7-6-10-21(23)24-25(18-8-4-3-5-9-18)20(16-23)17-11-13-19(14-12-17)26(28)29/h3-5,8-9,11-14,16H,2,6-7,10,15H2,1H3
InChIKeyYQYILUXYOMJTKQ-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.94
Rot. Bonds5

About ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate

ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate (PubChem CID 71601612) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate
PubChem CID71601612
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate
SMILESCCOC(=O)C12C=C(c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)N=C1CCCC2
InChIInChI=1S/C23H23N3O4/c1-2-30-22(27)23-15-7-6-10-21(23)24-25(18-8-4-3-5-9-18)20(16-23)17-11-13-19(14-12-17)26(28)29/h3-5,8-9,11-14,16H,2,6-7,10,15H2,1H3
InChIKeyYQYILUXYOMJTKQ-UHFFFAOYSA-N
XLogP4.94
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate
CID 11439046
diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
CID 132584979
(3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one
CID 95562569
ethyl hydrogen carbonate;1,1,2-trimethyl-2-(4-nitrophenyl)silinane
CID 174944961
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
ethyl 2,3,4,5,6,7-hexahydroindole-3a-carboxylate
CID 15644048
ethyl 4-(4-nitrophenyl)triazole-2-carboxylate
CID 134912389
diethyl (5R)-8-methyl-4-(4-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 40905662
ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
CID 162643594
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate?
The IUPAC name of ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate (CID 71601612) is ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate.
What is the SMILES notation for ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate?
The canonical SMILES for ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate is CCOC(=O)C12C=C(c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)N=C1CCCC2.
What is the InChIKey of ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate?
The InChIKey is YQYILUXYOMJTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-30-22(27)23-15-7-6-10-21(23)24-25(18-8-4-3-5-9-18)20(16-23)17-11-13-19(14-12-17)26(28)29/h3-5,8-9,11-14,16H,2,6-7,10,15H2,1H3.
What are the key properties of ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate?
ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitrophenyl)-2-phenyl-5,6,7,8-tetrahydrocinnoline-4a-carboxylate is sourced from PubChem (CID 71601612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).