(2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide

C30H42N2O6 — CID 40872433

About (2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide

(2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide (PubChem CID 40872433) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is (2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide.

Molecular Properties

• Compound Name: (2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide
• PubChem CID: 40872433
• Molecular Formula: C30H42N2O6
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.30
• IUPAC Name: (2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide
• SMILES: Cc1cc(O[C@H](C)C(=O)NCCCCCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c(C)c(C)c(=O)oc2c1
• InChI: InChI=1S/C30H42N2O6/c1-19-16-24(27-20(2)21(3)29(35)38-25(27)17-19)37-22(4)28(34)31-14-9-5-6-11-26(33)32-15-13-30(36)12-8-7-10-23(30)18-32/h16-17,22-23,36H,5-15,18H2,1-4H3,(H,31,34)/t22-,23+,30+/m1/s1
• InChIKey: NECBSLOSHPMWGW-HFZPWKHCSA-N
• XLogP: 4.32
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide?

The IUPAC name of (2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide (CID 40872433) is (2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide.

What is the SMILES notation for (2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide?

The canonical SMILES for (2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide is Cc1cc(O[C@H](C)C(=O)NCCCCCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c(C)c(C)c(=O)oc2c1.

What is the InChIKey of (2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide?

The InChIKey is NECBSLOSHPMWGW-HFZPWKHCSA-N. The full InChI is InChI=1S/C30H42N2O6/c1-19-16-24(27-20(2)21(3)29(35)38-25(27)17-19)37-22(4)28(34)31-14-9-5-6-11-26(33)32-15-13-30(36)12-8-7-10-23(30)18-32/h16-17,22-23,36H,5-15,18H2,1-4H3,(H,31,34)/t22-,23+,30+/m1/s1.

What are the key properties of (2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide?

(2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide has a molecular weight of 526.67 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide is sourced from PubChem (CID 40872433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).