7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one

C29H32ClNO5 — CID 6570752

About 7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one

7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one (PubChem CID 6570752) has the molecular formula C29H32ClNO5 and a molecular weight of 510.03 g/mol. Its IUPAC name is 7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one.

Molecular Properties

• Compound Name: 7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
• PubChem CID: 6570752
• Molecular Formula: C29H32ClNO5
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.20
• IUPAC Name: 7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
• SMILES: Cc1c(C)c2ccc(OCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4[C@@H]3c3ccc(Cl)cc3)c(C)c2oc1=O
• InChI: InChI=1S/C29H32ClNO5/c1-17-18(2)28(33)36-27-19(3)24(12-11-22(17)27)35-16-25(32)31-15-14-29(34)13-5-4-6-23(29)26(31)20-7-9-21(30)10-8-20/h7-12,23,26,34H,4-6,13-16H2,1-3H3/t23-,26+,29+/m1/s1
• InChIKey: WIJOVAFFFZTSER-IXLXJOPFSA-N
• XLogP: 5.65
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	5.65
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 7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one?

The IUPAC name of 7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one (CID 6570752) is 7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one.

What is the SMILES notation for 7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one?

The canonical SMILES for 7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one is Cc1c(C)c2ccc(OCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4[C@@H]3c3ccc(Cl)cc3)c(C)c2oc1=O.

What is the InChIKey of 7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one?

The InChIKey is WIJOVAFFFZTSER-IXLXJOPFSA-N. The full InChI is InChI=1S/C29H32ClNO5/c1-17-18(2)28(33)36-27-19(3)24(12-11-22(17)27)35-16-25(32)31-15-14-29(34)13-5-4-6-23(29)26(31)20-7-9-21(30)10-8-20/h7-12,23,26,34H,4-6,13-16H2,1-3H3/t23-,26+,29+/m1/s1.

What are the key properties of 7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one?

7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one has a molecular weight of 510.03 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one is sourced from PubChem (CID 6570752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).