(9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C30H36N4O5 — CID 131664727

About (9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 131664727) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is (9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 131664727
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: (9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1cc2c(cc1OC)CN(Cc1c(O)c(=O)cc(CN3CC4C[C@H](C3)Cn3c4cccc3=O)n1C)CC2
• InChI: InChI=1S/C30H36N4O5/c1-31-23(17-33-13-19-9-22(16-33)24-5-4-6-29(36)34(24)14-19)12-26(35)30(37)25(31)18-32-8-7-20-10-27(38-2)28(39-3)11-21(20)15-32/h4-6,10-12,19,22,37H,7-9,13-18H2,1-3H3/t19-,22?/m1/s1
• InChIKey: GSECXWOXZZUHSB-LCQOSCCDSA-N
• XLogP: 2.45
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 131664727) is (9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cc2c(cc1OC)CN(Cc1c(O)c(=O)cc(CN3CC4C[C@H](C3)Cn3c4cccc3=O)n1C)CC2.

What is the InChIKey of (9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is GSECXWOXZZUHSB-LCQOSCCDSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-31-23(17-33-13-19-9-22(16-33)24-5-4-6-29(36)34(24)14-19)12-26(35)30(37)25(31)18-32-8-7-20-10-27(38-2)28(39-3)11-21(20)15-32/h4-6,10-12,19,22,37H,7-9,13-18H2,1-3H3/t19-,22?/m1/s1.

What are the key properties of (9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 532.64 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 131664727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).