3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one

C29H25N3O5 — CID 99992215

About 3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one

3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one (PubChem CID 99992215) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one
• PubChem CID: 99992215
• Molecular Formula: C29H25N3O5
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.18
• IUPAC Name: 3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one
• SMILES: Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc3ccccc3[nH]c2=O)o1
• InChI: InChI=1S/C29H25N3O5/c1-16-12-25(33)27(35)28(37-16)20(21-13-17-6-2-4-8-22(17)31-29(21)36)14-26(34)32-11-10-19-18-7-3-5-9-23(18)30-24(19)15-32/h2-9,12-13,20,30,35H,10-11,14-15H2,1H3,(H,31,36)/t20-/m0/s1
• InChIKey: VGVRNMDYFKVUFP-FQEVSTJZSA-N
• XLogP: 4.08
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one?

The IUPAC name of 3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one (CID 99992215) is 3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one?

The canonical SMILES for 3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one is Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc3ccccc3[nH]c2=O)o1.

What is the InChIKey of 3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one?

The InChIKey is VGVRNMDYFKVUFP-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-16-12-25(33)27(35)28(37-16)20(21-13-17-6-2-4-8-22(17)31-29(21)36)14-26(34)32-11-10-19-18-7-3-5-9-23(18)30-24(19)15-32/h2-9,12-13,20,30,35H,10-11,14-15H2,1H3,(H,31,36)/t20-/m0/s1.

What are the key properties of 3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one?

3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one has a molecular weight of 495.54 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one is sourced from PubChem (CID 99992215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).