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

C26H27NO3 — CID 6968530

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

propan-2-yl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6968530) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is propan-2-yl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6968530
• Molecular Formula: C26H27NO3
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.20
• IUPAC Name: propan-2-yl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2ccccc2)C1C(=O)OC(C)C
• InChI: InChI=1S/C26H27NO3/c1-16(2)30-26(29)23-17(3)27-21-14-20(18-10-6-4-7-11-18)15-22(28)25(21)24(23)19-12-8-5-9-13-19/h4-13,16,20,23-24H,14-15H2,1-3H3/t20-,23?,24-/m1/s1
• InChIKey: SIVRFLLLOLXKNL-WGNZSGQMSA-N
• XLogP: 5.21
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6968530) is propan-2-yl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2ccccc2)C1C(=O)OC(C)C.

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

The InChIKey is SIVRFLLLOLXKNL-WGNZSGQMSA-N. The full InChI is InChI=1S/C26H27NO3/c1-16(2)30-26(29)23-17(3)27-21-14-20(18-10-6-4-7-11-18)15-22(28)25(21)24(23)19-12-8-5-9-13-19/h4-13,16,20,23-24H,14-15H2,1-3H3/t20-,23?,24-/m1/s1.

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

propan-2-yl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6968530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).