N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

C28H48ClN3O5 — CID 177368234

About N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (PubChem CID 177368234) has the molecular formula C28H48ClN3O5 and a molecular weight of 542.16 g/mol. Its IUPAC name is N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
• PubChem CID: 177368234
• Molecular Formula: C28H48ClN3O5
• Molecular Weight: 542.16 g/mol
• Exact Mass: 541.33
• IUPAC Name: N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
• SMILES: CC1CCC(CNC(=O)CC2CCC3C(COCC(O)CN3C(=O)NC3CCC(C)C(Cl)C3)O2)CC1C
• InChI: InChI=1S/C28H48ClN3O5/c1-17-4-6-20(10-19(17)3)13-30-27(34)12-23-8-9-25-26(37-23)16-36-15-22(33)14-32(25)28(35)31-21-7-5-18(2)24(29)11-21/h17-26,33H,4-16H2,1-3H3,(H,30,34)(H,31,35)
• InChIKey: NSHFNSYWEKJYHK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.16
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

The IUPAC name of N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (CID 177368234) is N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-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 N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

The canonical SMILES for N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is CC1CCC(CNC(=O)CC2CCC3C(COCC(O)CN3C(=O)NC3CCC(C)C(Cl)C3)O2)CC1C.

What is the InChIKey of N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

The InChIKey is NSHFNSYWEKJYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48ClN3O5/c1-17-4-6-20(10-19(17)3)13-30-27(34)12-23-8-9-25-26(37-23)16-36-15-22(33)14-32(25)28(35)31-21-7-5-18(2)24(29)11-21/h17-26,33H,4-16H2,1-3H3,(H,30,34)(H,31,35).

What are the key properties of N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?

N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide has a molecular weight of 542.16 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylcyclohexyl)-8-[2-[(3,4-dimethylcyclohexyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is sourced from PubChem (CID 177368234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).