(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline

C23H22N2O3 — CID 73346130

IUPAC(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc([C@@H]2c3ccc([N+](=O)[O-])cc3N[C@H](c3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C23H22N2O3/c1-15-22(16-8-11-19(28-2)12-9-16)20-13-10-18(25(26)27)14-21(20)24-23(15)17-6-4-3-5-7-17/h3-15,22-24H,1-2H3/t15-,22+,23-/m0/s1
InChIKeyJMUYOBNPRAEQDK-BJQRDSPESA-N
MW374.44 g/mol
LogP5.54
Rot. Bonds4

About (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline

(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline (PubChem CID 73346130) 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-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline
PubChem CID73346130
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc([C@@H]2c3ccc([N+](=O)[O-])cc3N[C@H](c3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C23H22N2O3/c1-15-22(16-8-11-19(28-2)12-9-16)20-13-10-18(25(26)27)14-21(20)24-23(15)17-6-4-3-5-7-17/h3-15,22-24H,1-2H3/t15-,22+,23-/m0/s1
InChIKeyJMUYOBNPRAEQDK-BJQRDSPESA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline (CID 73346130) is (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline is COc1ccc([C@@H]2c3ccc([N+](=O)[O-])cc3N[C@H](c3ccccc3)[C@H]2C)cc1.
What is the InChIKey of (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is JMUYOBNPRAEQDK-BJQRDSPESA-N. The full InChI is InChI=1S/C23H22N2O3/c1-15-22(16-8-11-19(28-2)12-9-16)20-13-10-18(25(26)27)14-21(20)24-23(15)17-6-4-3-5-7-17/h3-15,22-24H,1-2H3/t15-,22+,23-/m0/s1.
What are the key properties of (2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline?
(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-7-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-7-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 73346130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).