(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline

C23H22N2O3 — CID 73349177

IUPAC(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc([C@@H]2c3cccc([N+](=O)[O-])c3N[C@H](c3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C23H22N2O3/c1-15-21(16-11-13-18(28-2)14-12-16)19-9-6-10-20(25(26)27)23(19)24-22(15)17-7-4-3-5-8-17/h3-15,21-22,24H,1-2H3/t15-,21+,22-/m0/s1
InChIKeyDFLRECUYWXEQEA-ARBPTSGCSA-N
MW374.44 g/mol
LogP5.54
Rot. Bonds4

About (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline

(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline (PubChem CID 73349177) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline
PubChem CID73349177
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc([C@@H]2c3cccc([N+](=O)[O-])c3N[C@H](c3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C23H22N2O3/c1-15-21(16-11-13-18(28-2)14-12-16)19-9-6-10-20(25(26)27)23(19)24-22(15)17-7-4-3-5-8-17/h3-15,21-22,24H,1-2H3/t15-,21+,22-/m0/s1
InChIKeyDFLRECUYWXEQEA-ARBPTSGCSA-N
XLogP5.54
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline with MolForge

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Related Compounds

N-(4-methoxybenzyl)-2-nitroaniline
CID 2920606
1-(2-(4-Methoxyphenyl)phenyl)piperazine
CID 22001618
1-Methoxy-2-nitro-4-(8-nitro(3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinolin-4-yl))benzene
CID 3136734
8-ethoxy-4-(2-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2878132
8-Methoxy-4-(4-nitrophenyl)-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline
CID 2873971
8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2868219
(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-6-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 24770003
1-[2-(4-(111C)methoxyphenyl)phenyl]piperazine
CID 57328052
(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 72715002
(2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 72715003
(2S,3S,4R)-6-methoxy-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 72715094
(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 73346130

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline (CID 73349177) is (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline is COc1ccc([C@@H]2c3cccc([N+](=O)[O-])c3N[C@H](c3ccccc3)[C@H]2C)cc1.
What is the InChIKey of (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is DFLRECUYWXEQEA-ARBPTSGCSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-15-21(16-11-13-18(28-2)14-12-16)19-9-6-10-20(25(26)27)23(19)24-22(15)17-7-4-3-5-8-17/h3-15,21-22,24H,1-2H3/t15-,21+,22-/m0/s1.
What are the key properties of (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline?
(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 374.44 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 73349177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).