(4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide

C25H32ClN3O6 — CID 90914868

About (4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide

(4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide (PubChem CID 90914868) has the molecular formula C25H32ClN3O6 and a molecular weight of 506.00 g/mol. Its IUPAC name is (4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide
• PubChem CID: 90914868
• Molecular Formula: C25H32ClN3O6
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.20
• IUPAC Name: (4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide
• SMILES: CCOC1OC(=O)CC1NC(=O)[C@@H]1CCC[C@@H]2CCCC[C@H](NC(=O)c3cccc(Cl)c3)C(=O)N21
• InChI: InChI=1S/C25H32ClN3O6/c1-2-34-25-19(14-21(30)35-25)28-23(32)20-12-6-10-17-9-3-4-11-18(24(33)29(17)20)27-22(31)15-7-5-8-16(26)13-15/h5,7-8,13,17-20,25H,2-4,6,9-12,14H2,1H3,(H,27,31)(H,28,32)/t17-,18-,19?,20-,25?/m0/s1
• InChIKey: NKXRXVCYGOIOFB-KJWTXAGZSA-N
• XLogP: 2.56
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide?

The IUPAC name of (4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide (CID 90914868) is (4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide.

What is the SMILES notation for (4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide?

The canonical SMILES for (4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide is CCOC1OC(=O)CC1NC(=O)[C@@H]1CCC[C@@H]2CCCC[C@H](NC(=O)c3cccc(Cl)c3)C(=O)N21.

What is the InChIKey of (4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide?

The InChIKey is NKXRXVCYGOIOFB-KJWTXAGZSA-N. The full InChI is InChI=1S/C25H32ClN3O6/c1-2-34-25-19(14-21(30)35-25)28-23(32)20-12-6-10-17-9-3-4-11-18(24(33)29(17)20)27-22(31)15-7-5-8-16(26)13-15/h5,7-8,13,17-20,25H,2-4,6,9-12,14H2,1H3,(H,27,31)(H,28,32)/t17-,18-,19?,20-,25?/m0/s1.

What are the key properties of (4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide?

(4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide has a molecular weight of 506.00 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide is sourced from PubChem (CID 90914868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).