ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

C27H27N3O7 — CID 1041604

About ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 1041604) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
• PubChem CID: 1041604
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27N3O7/c1-4-35-26(32)24-22(15-8-9-20-21(10-15)37-14-36-20)23-18(12-27(2,3)13-19(23)31)29(25(24)28)16-6-5-7-17(11-16)30(33)34/h5-11,22H,4,12-14,28H2,1-3H3/t22-/m0/s1
• InChIKey: FLJKFVAOSMHWOB-QFIPXVFZSA-N
• XLogP: 4.30
• TPSA: 134.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?

The IUPAC name of ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (CID 1041604) is ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.

What is the SMILES notation for ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?

The canonical SMILES for ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?

The InChIKey is FLJKFVAOSMHWOB-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-4-35-26(32)24-22(15-8-9-20-21(10-15)37-14-36-20)23-18(12-27(2,3)13-19(23)31)29(25(24)28)16-6-5-7-17(11-16)30(33)34/h5-11,22H,4,12-14,28H2,1-3H3/t22-/m0/s1.

What are the key properties of ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?

ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 505.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 1041604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).