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

C25H26N2O3 — CID 6960130

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

propan-2-yl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6960130) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is propan-2-yl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6960130
• Molecular Formula: C25H26N2O3
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.19
• IUPAC Name: propan-2-yl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccccn2)C1C(=O)OC(C)C
• InChI: InChI=1S/C25H26N2O3/c1-15(2)30-25(29)22-16(3)27-20-13-18(17-9-5-4-6-10-17)14-21(28)23(20)24(22)19-11-7-8-12-26-19/h4-12,15,18,22,24H,13-14H2,1-3H3/t18-,22?,24-/m0/s1
• InChIKey: KTFBZBFDZCIGBD-HRKCMRQESA-N
• XLogP: 4.61
• TPSA: 68.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6960130) is propan-2-yl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccccn2)C1C(=O)OC(C)C.

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

The InChIKey is KTFBZBFDZCIGBD-HRKCMRQESA-N. The full InChI is InChI=1S/C25H26N2O3/c1-15(2)30-25(29)22-16(3)27-20-13-18(17-9-5-4-6-10-17)14-21(28)23(20)24(22)19-11-7-8-12-26-19/h4-12,15,18,22,24H,13-14H2,1-3H3/t18-,22?,24-/m0/s1.

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

propan-2-yl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6960130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).