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

C29H30ClNO6 — CID 51396664

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

2-propan-2-yloxyethyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51396664) has the molecular formula C29H30ClNO6 and a molecular weight of 524.01 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-propan-2-yloxyethyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51396664
• Molecular Formula: C29H30ClNO6
• Molecular Weight: 524.01 g/mol
• Exact Mass: 523.18
• IUPAC Name: 2-propan-2-yloxyethyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1
• InChI: InChI=1S/C29H30ClNO6/c1-16(2)34-10-11-35-29(33)26-17(3)31-22-12-19(20-6-4-5-7-21(20)30)13-23(32)28(22)27(26)18-8-9-24-25(14-18)37-15-36-24/h4-9,14,16,19,27,31H,10-13,15H2,1-3H3/t19-,27+/m0/s1
• InChIKey: JCZXAZXYCDVIQV-UZTOHYMASA-N
• XLogP: 5.40
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.01
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-propan-2-yloxyethyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51396664) is 2-propan-2-yloxyethyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-propan-2-yloxyethyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1.

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

The InChIKey is JCZXAZXYCDVIQV-UZTOHYMASA-N. The full InChI is InChI=1S/C29H30ClNO6/c1-16(2)34-10-11-35-29(33)26-17(3)31-22-12-19(20-6-4-5-7-21(20)30)13-23(32)28(22)27(26)18-8-9-24-25(14-18)37-15-36-24/h4-9,14,16,19,27,31H,10-13,15H2,1-3H3/t19-,27+/m0/s1.

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

2-propan-2-yloxyethyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 524.01 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yloxyethyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51396664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).