3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one

C34H37NO5 — CID 6570975

About 3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one

3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one (PubChem CID 6570975) has the molecular formula C34H37NO5 and a molecular weight of 539.67 g/mol. Its IUPAC name is 3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one.

Molecular Properties

• Compound Name: 3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one
• PubChem CID: 6570975
• Molecular Formula: C34H37NO5
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.27
• IUPAC Name: 3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one
• SMILES: Cc1c(COc2ccc3c(C)c(CCC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)c(=O)oc3c2)ccc2ccccc12
• InChI: InChI=1S/C34H37NO5/c1-22-25(11-10-24-7-3-4-9-28(22)24)21-39-27-12-13-29-23(2)30(33(37)40-31(29)19-27)14-15-32(36)35-18-17-34(38)16-6-5-8-26(34)20-35/h3-4,7,9-13,19,26,38H,5-6,8,14-18,20-21H2,1-2H3/t26-,34+/m1/s1
• InChIKey: VCMYDIKVDKFNLT-SFRLIIPVSA-N
• XLogP: 6.23
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one?

The IUPAC name of 3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one (CID 6570975) is 3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one.

What is the SMILES notation for 3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one?

The canonical SMILES for 3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one is Cc1c(COc2ccc3c(C)c(CCC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)c(=O)oc3c2)ccc2ccccc12.

What is the InChIKey of 3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one?

The InChIKey is VCMYDIKVDKFNLT-SFRLIIPVSA-N. The full InChI is InChI=1S/C34H37NO5/c1-22-25(11-10-24-7-3-4-9-28(22)24)21-39-27-12-13-29-23(2)30(33(37)40-31(29)19-27)14-15-32(36)35-18-17-34(38)16-6-5-8-26(34)20-35/h3-4,7,9-13,19,26,38H,5-6,8,14-18,20-21H2,1-2H3/t26-,34+/m1/s1.

What are the key properties of 3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one?

3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one has a molecular weight of 539.67 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one is sourced from PubChem (CID 6570975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).