3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate

C29H40N4O5 — CID 66859779

About 3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate

3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate (PubChem CID 66859779) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate
• PubChem CID: 66859779
• Molecular Formula: C29H40N4O5
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.30
• IUPAC Name: 3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate
• SMILES: CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3CCCOC(=O)N2CCC(O)CC2)cc2ccccc21
• InChI: InChI=1S/C29H40N4O5/c1-19(2)33-26-7-4-3-6-20(26)16-25(28(33)36)27(35)30-21-17-22-8-9-23(18-21)32(22)12-5-15-38-29(37)31-13-10-24(34)11-14-31/h3-4,6-7,16,19,21-24,34H,5,8-15,17-18H2,1-2H3,(H,30,35)/t21?,22-,23+
• InChIKey: UZSGFOVHCBXOPT-NOTZXAQLSA-N
• XLogP: 3.29
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
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 3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate?

The IUPAC name of 3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate (CID 66859779) is 3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for 3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate?

The canonical SMILES for 3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate is CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3CCCOC(=O)N2CCC(O)CC2)cc2ccccc21.

What is the InChIKey of 3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate?

The InChIKey is UZSGFOVHCBXOPT-NOTZXAQLSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-19(2)33-26-7-4-3-6-20(26)16-25(28(33)36)27(35)30-21-17-22-8-9-23(18-21)32(22)12-5-15-38-29(37)31-13-10-24(34)11-14-31/h3-4,6-7,16,19,21-24,34H,5,8-15,17-18H2,1-2H3,(H,30,35)/t21?,22-,23+.

What are the key properties of 3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate?

3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 66859779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).