(4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione

C22H20N2O4 — CID 2233101

IUPAC(4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione
SMILESCc1ccc([C@H]2CC(=O)NC3=C[C@H](c4ccccc4)CC(=O)[C@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O4/c1-13-7-8-15(10-19(13)24(27)28)17-12-21(26)23-18-9-16(11-20(25)22(17)18)14-5-3-2-4-6-14/h2-10,16-17,22H,11-12H2,1H3,(H,23,26)/t16-,17+,22-/m0/s1
InChIKeyANCLVSKWAQYESC-JKSBSHDWSA-N
MW376.41 g/mol
LogP3.76
Rot. Bonds3

About (4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione

(4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione (PubChem CID 2233101) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione
PubChem CID2233101
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione
SMILESCc1ccc([C@H]2CC(=O)NC3=C[C@H](c4ccccc4)CC(=O)[C@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O4/c1-13-7-8-15(10-19(13)24(27)28)17-12-21(26)23-18-9-16(11-20(25)22(17)18)14-5-3-2-4-6-14/h2-10,16-17,22H,11-12H2,1H3,(H,23,26)/t16-,17+,22-/m0/s1
InChIKeyANCLVSKWAQYESC-JKSBSHDWSA-N
XLogP3.76
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.76
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 (4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione (CID 2233101) is (4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione is Cc1ccc([C@H]2CC(=O)NC3=C[C@H](c4ccccc4)CC(=O)[C@H]32)cc1[N+](=O)[O-].
What is the InChIKey of (4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione?
The InChIKey is ANCLVSKWAQYESC-JKSBSHDWSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-13-7-8-15(10-19(13)24(27)28)17-12-21(26)23-18-9-16(11-20(25)22(17)18)14-5-3-2-4-6-14/h2-10,16-17,22H,11-12H2,1H3,(H,23,26)/t16-,17+,22-/m0/s1.
What are the key properties of (4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione?
(4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione has a molecular weight of 376.41 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7R)-4-(4-methyl-3-nitrophenyl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 2233101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).