(9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one

C29H40N4O3 — CID 163803852

About (9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one

(9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one (PubChem CID 163803852) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is (9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one.

Molecular Properties

• Compound Name: (9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one
• PubChem CID: 163803852
• Molecular Formula: C29H40N4O3
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.31
• IUPAC Name: (9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one
• SMILES: CCC(=O)CCCCC[C@@H](c1ncc(-c2cc3ccc(C)nc3cc2OC)o1)N(C)CC1CN(C)C1
• InChI: InChI=1S/C29H40N4O3/c1-6-23(34)10-8-7-9-11-26(33(4)19-21-17-32(3)18-21)29-30-16-28(36-29)24-14-22-13-12-20(2)31-25(22)15-27(24)35-5/h12-16,21,26H,6-11,17-19H2,1-5H3/t26-/m0/s1
• InChIKey: XWZJLNWEYGTEKA-SANMLTNESA-N
• XLogP: 5.67
• TPSA: 71.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
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 (9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one?

The IUPAC name of (9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one (CID 163803852) is (9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one.

What is the SMILES notation for (9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one?

The canonical SMILES for (9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one is CCC(=O)CCCCC[C@@H](c1ncc(-c2cc3ccc(C)nc3cc2OC)o1)N(C)CC1CN(C)C1.

What is the InChIKey of (9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one?

The InChIKey is XWZJLNWEYGTEKA-SANMLTNESA-N. The full InChI is InChI=1S/C29H40N4O3/c1-6-23(34)10-8-7-9-11-26(33(4)19-21-17-32(3)18-21)29-30-16-28(36-29)24-14-22-13-12-20(2)31-25(22)15-27(24)35-5/h12-16,21,26H,6-11,17-19H2,1-5H3/t26-/m0/s1.

What are the key properties of (9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one?

(9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one has a molecular weight of 492.66 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one is sourced from PubChem (CID 163803852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).