3-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one

C29H32ClNO5 — CID 42235356

About 3-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one

3-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one (PubChem CID 42235356) has the molecular formula C29H32ClNO5 and a molecular weight of 510.03 g/mol. Its IUPAC name is 3-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one.

Molecular Properties

• Compound Name: 3-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one
• PubChem CID: 42235356
• Molecular Formula: C29H32ClNO5
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.20
• IUPAC Name: 3-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one
• SMILES: Cc1c(CC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c(=O)oc2c(C)c(OCc3ccc(Cl)cc3)ccc12
• InChI: InChI=1S/C29H32ClNO5/c1-18-23-10-11-25(35-17-20-6-8-22(30)9-7-20)19(2)27(23)36-28(33)24(18)15-26(32)31-14-13-29(34)12-4-3-5-21(29)16-31/h6-11,21,34H,3-5,12-17H2,1-2H3/t21-,29+/m0/s1
• InChIKey: GDGREZOYNAYYBP-KCWXNJEJSA-N
• XLogP: 5.34
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	5.34
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-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one?

The IUPAC name of 3-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one (CID 42235356) is 3-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one.

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

The canonical SMILES for 3-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one is Cc1c(CC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c(=O)oc2c(C)c(OCc3ccc(Cl)cc3)ccc12.

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

The InChIKey is GDGREZOYNAYYBP-KCWXNJEJSA-N. The full InChI is InChI=1S/C29H32ClNO5/c1-18-23-10-11-25(35-17-20-6-8-22(30)9-7-20)19(2)27(23)36-28(33)24(18)15-26(32)31-14-13-29(34)12-4-3-5-21(29)16-31/h6-11,21,34H,3-5,12-17H2,1-2H3/t21-,29+/m0/s1.

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

3-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one has a molecular weight of 510.03 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one is sourced from PubChem (CID 42235356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).