(2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C31H40N4O4 — CID 162506627

About (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506627) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162506627
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
• InChI: InChI=1S/C31H40N4O4/c1-4-22(36)10-6-5-7-11-25(34-29(37)24-19-31(24)12-15-35(2)16-13-31)30-33-20-28(39-30)23-17-21-9-8-14-32-26(21)18-27(23)38-3/h8-9,14,17-18,20,24-25H,4-7,10-13,15-16,19H2,1-3H3,(H,34,37)/t24-,25+/m1/s1
• InChIKey: JQARXIBZEVLFMI-RPBOFIJWSA-N
• XLogP: 5.72
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.72
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 (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506627) is (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1.

What is the InChIKey of (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is JQARXIBZEVLFMI-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-4-22(36)10-6-5-7-11-25(34-29(37)24-19-31(24)12-15-35(2)16-13-31)30-33-20-28(39-30)23-17-21-9-8-14-32-26(21)18-27(23)38-3/h8-9,14,17-18,20,24-25H,4-7,10-13,15-16,19H2,1-3H3,(H,34,37)/t24-,25+/m1/s1.

What are the key properties of (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[5-(7-methoxyquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).