(3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

C29H36N4O7 — CID 54659014

About (3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

(3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (PubChem CID 54659014) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is (3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.

Molecular Properties

• Compound Name: (3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
• PubChem CID: 54659014
• Molecular Formula: C29H36N4O7
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.26
• IUPAC Name: (3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
• SMILES: O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C29H36N4O7/c34-22-16-33(29(36)30-20-6-9-25-26(14-20)39-19-38-25)24-8-7-23(40-27(24)18-37-17-22)15-28(35)32-12-10-31(11-13-32)21-4-2-1-3-5-21/h1-6,9,14,22-24,27,34H,7-8,10-13,15-19H2,(H,30,36)/t22-,23-,24-,27+/m0/s1
• InChIKey: AKSBFUUFZOTOGB-IPVQETTRSA-N
• XLogP: 2.30
• TPSA: 113.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

The IUPAC name of (3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (CID 54659014) is (3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.

What is the SMILES notation for (3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

The canonical SMILES for (3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1)N1CCN(c2ccccc2)CC1.

What is the InChIKey of (3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

The InChIKey is AKSBFUUFZOTOGB-IPVQETTRSA-N. The full InChI is InChI=1S/C29H36N4O7/c34-22-16-33(29(36)30-20-6-9-25-26(14-20)39-19-38-25)24-8-7-23(40-27(24)18-37-17-22)15-28(35)32-12-10-31(11-13-32)21-4-2-1-3-5-21/h1-6,9,14,22-24,27,34H,7-8,10-13,15-19H2,(H,30,36)/t22-,23-,24-,27+/m0/s1.

What are the key properties of (3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

(3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide has a molecular weight of 552.63 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is sourced from PubChem (CID 54659014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).