N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide

C27H35N3O7 — CID 3449765

About N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide

N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide (PubChem CID 3449765) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide
• PubChem CID: 3449765
• Molecular Formula: C27H35N3O7
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.25
• IUPAC Name: N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide
• SMILES: CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)NCC(=O)N3CCC4(O)CCCCC4C3)ccc12
• InChI: InChI=1S/C27H35N3O7/c1-2-5-18-12-26(34)37-22-13-20(7-8-21(18)22)36-17-24(32)28-14-23(31)29-15-25(33)30-11-10-27(35)9-4-3-6-19(27)16-30/h7-8,12-13,19,35H,2-6,9-11,14-17H2,1H3,(H,28,32)(H,29,31)
• InChIKey: ACEFRWYFDOKEAJ-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 138.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide?

The IUPAC name of N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide (CID 3449765) is N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide.

What is the SMILES notation for N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide?

The canonical SMILES for N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide is CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)NCC(=O)N3CCC4(O)CCCCC4C3)ccc12.

What is the InChIKey of N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide?

The InChIKey is ACEFRWYFDOKEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-2-5-18-12-26(34)37-22-13-20(7-8-21(18)22)36-17-24(32)28-14-23(31)29-15-25(33)30-11-10-27(35)9-4-3-6-19(27)16-30/h7-8,12-13,19,35H,2-6,9-11,14-17H2,1H3,(H,28,32)(H,29,31).

What are the key properties of N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide?

N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide has a molecular weight of 513.59 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide is sourced from PubChem (CID 3449765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).