(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile

C24H21N3O4 — CID 72715096

IUPAC(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile
SMILESCOc1cc([C@@H]2c3cccc(C#N)c3N[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C)ccc1O
InChIInChI=1S/C24H21N3O4/c1-14-22(16-8-11-20(28)21(12-16)31-2)19-5-3-4-17(13-25)24(19)26-23(14)15-6-9-18(10-7-15)27(29)30/h3-12,14,22-23,26,28H,1-2H3/t14-,22+,23-/m0/s1
InChIKeyDMALCRZLYQMAAQ-SBQFXOPASA-N
MW415.45 g/mol
LogP5.12
Rot. Bonds4

About (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile

(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile (PubChem CID 72715096) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile
PubChem CID72715096
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile
SMILESCOc1cc([C@@H]2c3cccc(C#N)c3N[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C)ccc1O
InChIInChI=1S/C24H21N3O4/c1-14-22(16-8-11-20(28)21(12-16)31-2)19-5-3-4-17(13-25)24(19)26-23(14)15-6-9-18(10-7-15)27(29)30/h3-12,14,22-23,26,28H,1-2H3/t14-,22+,23-/m0/s1
InChIKeyDMALCRZLYQMAAQ-SBQFXOPASA-N
XLogP5.12
TPSA108.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.12
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile?
The IUPAC name of (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile (CID 72715096) is (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile.
What is the SMILES notation for (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile?
The canonical SMILES for (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile is COc1cc([C@@H]2c3cccc(C#N)c3N[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C)ccc1O.
What is the InChIKey of (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile?
The InChIKey is DMALCRZLYQMAAQ-SBQFXOPASA-N. The full InChI is InChI=1S/C24H21N3O4/c1-14-22(16-8-11-20(28)21(12-16)31-2)19-5-3-4-17(13-25)24(19)26-23(14)15-6-9-18(10-7-15)27(29)30/h3-12,14,22-23,26,28H,1-2H3/t14-,22+,23-/m0/s1.
What are the key properties of (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile?
(2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile has a molecular weight of 415.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoline-8-carbonitrile is sourced from PubChem (CID 72715096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).