2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C25H25N3O2 — CID 155536047

IUPAC2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4[nH]ncc4c3)cc1)CC2
InChIInChI=1S/C25H25N3O2/c1-29-24-12-20-9-10-28(16-22(20)13-25(24)30-2)15-17-3-5-18(6-4-17)19-7-8-23-21(11-19)14-26-27-23/h3-8,11-14H,9-10,15-16H2,1-2H3,(H,26,27)
InChIKeySCTMZZSQEUTJKO-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.81
Rot. Bonds5

About 2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 155536047) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID155536047
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4[nH]ncc4c3)cc1)CC2
InChIInChI=1S/C25H25N3O2/c1-29-24-12-20-9-10-28(16-22(20)13-25(24)30-2)15-17-3-5-18(6-4-17)19-7-8-23-21(11-19)14-26-27-23/h3-8,11-14H,9-10,15-16H2,1-2H3,(H,26,27)
InChIKeySCTMZZSQEUTJKO-UHFFFAOYSA-N
XLogP4.81
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 155536047) is 2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4[nH]ncc4c3)cc1)CC2.
What is the InChIKey of 2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is SCTMZZSQEUTJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-29-24-12-20-9-10-28(16-22(20)13-25(24)30-2)15-17-3-5-18(6-4-17)19-7-8-23-21(11-19)14-26-27-23/h3-8,11-14H,9-10,15-16H2,1-2H3,(H,26,27).
What are the key properties of 2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 399.49 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indazol-5-yl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 155536047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).