cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H29ClN2O7 — CID 92907458

About cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 92907458) has the molecular formula C30H29ClN2O7 and a molecular weight of 565.02 g/mol. Its IUPAC name is cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 92907458
• Molecular Formula: C30H29ClN2O7
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.17
• IUPAC Name: cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1
• InChI: InChI=1S/C30H29ClN2O7/c1-16-27(30(35)40-20-5-3-2-4-6-20)28(21-13-25-26(39-15-38-25)14-23(21)33(36)37)29-22(32-16)11-18(12-24(29)34)17-7-9-19(31)10-8-17/h7-10,13-14,18,20,28,32H,2-6,11-12,15H2,1H3/t18-,28+/m0/s1
• InChIKey: PHMFJMUZBXXCIB-XDBZFTIUSA-N
• XLogP: 6.21
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 92907458) is cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1.

What is the InChIKey of cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is PHMFJMUZBXXCIB-XDBZFTIUSA-N. The full InChI is InChI=1S/C30H29ClN2O7/c1-16-27(30(35)40-20-5-3-2-4-6-20)28(21-13-25-26(39-15-38-25)14-23(21)33(36)37)29-22(32-16)11-18(12-24(29)34)17-7-9-19(31)10-8-17/h7-10,13-14,18,20,28,32H,2-6,11-12,15H2,1H3/t18-,28+/m0/s1.

What are the key properties of cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 565.02 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 92907458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).