propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H29ClN2O7 — CID 1071127

About propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1071127) has the molecular formula C28H29ClN2O7 and a molecular weight of 541.00 g/mol. Its IUPAC name is propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1071127
• Molecular Formula: C28H29ClN2O7
• Molecular Weight: 541.00 g/mol
• Exact Mass: 540.17
• IUPAC Name: propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC
• InChI: InChI=1S/C28H29ClN2O7/c1-14(2)38-28(33)25-15(3)30-21-10-17(16-6-9-23(36-4)24(12-16)37-5)11-22(32)27(21)26(25)19-13-18(31(34)35)7-8-20(19)29/h6-9,12-14,17,26,30H,10-11H2,1-5H3/t17-,26-/m1/s1
• InChIKey: QHGUDCQYKSIXRI-WGDIFIGCSA-N
• XLogP: 5.58
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.00
LogP ≤ 5	5.58
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 propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1071127) is propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC.

What is the InChIKey of propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is QHGUDCQYKSIXRI-WGDIFIGCSA-N. The full InChI is InChI=1S/C28H29ClN2O7/c1-14(2)38-28(33)25-15(3)30-21-10-17(16-6-9-23(36-4)24(12-16)37-5)11-22(32)27(21)26(25)19-13-18(31(34)35)7-8-20(19)29/h6-9,12-14,17,26,30H,10-11H2,1-5H3/t17-,26-/m1/s1.

What are the key properties of propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 541.00 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7R)-4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1071127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).