(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone

C30H29N3O4 — CID 46091674

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone (PubChem CID 46091674) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone.

Molecular Properties

• Compound Name: (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone
• PubChem CID: 46091674
• Molecular Formula: C30H29N3O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.22
• IUPAC Name: (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone
• SMILES: COc1ccc2c(c1)CCc1c(-c3ccc(C(=O)N4CCc5cc(OC)c(OC)cc5C4)cc3)n[nH]c1-2
• InChI: InChI=1S/C30H29N3O4/c1-35-23-9-11-24-21(14-23)8-10-25-28(31-32-29(24)25)18-4-6-19(7-5-18)30(34)33-13-12-20-15-26(36-2)27(37-3)16-22(20)17-33/h4-7,9,11,14-16H,8,10,12-13,17H2,1-3H3,(H,31,32)
• InChIKey: QUBBRTKFDDQJQU-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone?

The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone (CID 46091674) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone.

What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone?

The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone is COc1ccc2c(c1)CCc1c(-c3ccc(C(=O)N4CCc5cc(OC)c(OC)cc5C4)cc3)n[nH]c1-2.

What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone?

The InChIKey is QUBBRTKFDDQJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-35-23-9-11-24-21(14-23)8-10-25-28(31-32-29(24)25)18-4-6-19(7-5-18)30(34)33-13-12-20-15-26(36-2)27(37-3)16-22(20)17-33/h4-7,9,11,14-16H,8,10,12-13,17H2,1-3H3,(H,31,32).

What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone?

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone has a molecular weight of 495.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)phenyl]methanone is sourced from PubChem (CID 46091674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).