methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate

C32H34N2O9 — CID 126418824

About methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate

methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate (PubChem CID 126418824) has the molecular formula C32H34N2O9 and a molecular weight of 590.63 g/mol. Its IUPAC name is methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate
• PubChem CID: 126418824
• Molecular Formula: C32H34N2O9
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.23
• IUPAC Name: methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate
• SMILES: COC(=O)C[C@@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1cc2ccc(OC)cc2n(C)c1=O
• InChI: InChI=1S/C32H34N2O9/c1-33-25-13-21(39-2)7-6-19(25)10-24(32(33)38)23(15-29(36)42-5)31-30(37)26(35)14-22(43-31)17-34-9-8-18-11-27(40-3)28(41-4)12-20(18)16-34/h6-7,10-14,23,37H,8-9,15-17H2,1-5H3/t23-/m1/s1
• InChIKey: BUARUPLCQXMVSE-HSZRJFAPSA-N
• XLogP: 3.48
• TPSA: 129.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate?

The IUPAC name of methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate (CID 126418824) is methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate.

What is the SMILES notation for methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate?

The canonical SMILES for methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate is COC(=O)C[C@@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1cc2ccc(OC)cc2n(C)c1=O.

What is the InChIKey of methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate?

The InChIKey is BUARUPLCQXMVSE-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H34N2O9/c1-33-25-13-21(39-2)7-6-19(25)10-24(32(33)38)23(15-29(36)42-5)31-30(37)26(35)14-22(43-31)17-34-9-8-18-11-27(40-3)28(41-4)12-20(18)16-34/h6-7,10-14,23,37H,8-9,15-17H2,1-5H3/t23-/m1/s1.

What are the key properties of methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate?

methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate has a molecular weight of 590.63 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate is sourced from PubChem (CID 126418824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).