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

C27H33N3O7 — CID 125123255

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

methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(1-propan-2-ylpyrazol-4-yl)propanoate (PubChem CID 125123255) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 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-(1-propan-2-ylpyrazol-4-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-(1-propan-2-ylpyrazol-4-yl)propanoate
• PubChem CID: 125123255
• Molecular Formula: C27H33N3O7
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.23
• IUPAC Name: methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(1-propan-2-ylpyrazol-4-yl)propanoate
• SMILES: COC(=O)C[C@H](c1cnn(C(C)C)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O
• InChI: InChI=1S/C27H33N3O7/c1-16(2)30-14-19(12-28-30)21(11-25(32)36-5)27-26(33)22(31)10-20(37-27)15-29-7-6-17-8-23(34-3)24(35-4)9-18(17)13-29/h8-10,12,14,16,21,33H,6-7,11,13,15H2,1-5H3/t21-/m1/s1
• InChIKey: XQMXLJFYALMPFL-OAQYLSRUSA-N
• XLogP: 3.39
• TPSA: 116.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(1-propan-2-ylpyrazol-4-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-(1-propan-2-ylpyrazol-4-yl)propanoate (CID 125123255) is methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(1-propan-2-ylpyrazol-4-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-(1-propan-2-ylpyrazol-4-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-(1-propan-2-ylpyrazol-4-yl)propanoate is COC(=O)C[C@H](c1cnn(C(C)C)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O.

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-(1-propan-2-ylpyrazol-4-yl)propanoate?

The InChIKey is XQMXLJFYALMPFL-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-16(2)30-14-19(12-28-30)21(11-25(32)36-5)27-26(33)22(31)10-20(37-27)15-29-7-6-17-8-23(34-3)24(35-4)9-18(17)13-29/h8-10,12,14,16,21,33H,6-7,11,13,15H2,1-5H3/t21-/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-(1-propan-2-ylpyrazol-4-yl)propanoate?

methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(1-propan-2-ylpyrazol-4-yl)propanoate has a molecular weight of 511.58 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-(1-propan-2-ylpyrazol-4-yl)propanoate is sourced from PubChem (CID 125123255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).