2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C31H39N5O4 — CID 118728493

IUPAC2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1cc2c(cc1OC)CN(CCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIInChI=1S/C31H39N5O4/c1-19-29-25(16-31(2,3)17-26(29)37)36(34-19)22-7-8-23(30(32)38)24(15-22)33-10-6-11-35-12-9-20-13-27(39-4)28(40-5)14-21(20)18-35/h7-8,13-15,33H,6,9-12,16-18H2,1-5H3,(H2,32,38)
InChIKeyWIDKZUOFPWXKCY-UHFFFAOYSA-N
MW545.68 g/mol
LogP4.31
Rot. Bonds9

About 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 118728493) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID118728493
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Name2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1cc2c(cc1OC)CN(CCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIInChI=1S/C31H39N5O4/c1-19-29-25(16-31(2,3)17-26(29)37)36(34-19)22-7-8-23(30(32)38)24(15-22)33-10-6-11-35-12-9-20-13-27(39-4)28(40-5)14-21(20)18-35/h7-8,13-15,33H,6,9-12,16-18H2,1-5H3,(H2,32,38)
InChIKeyWIDKZUOFPWXKCY-UHFFFAOYSA-N
XLogP4.31
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 118728493) is 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is COc1cc2c(cc1OC)CN(CCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2.
What is the InChIKey of 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is WIDKZUOFPWXKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-19-29-25(16-31(2,3)17-26(29)37)36(34-19)22-7-8-23(30(32)38)24(15-22)33-10-6-11-35-12-9-20-13-27(39-4)28(40-5)14-21(20)18-35/h7-8,13-15,33H,6,9-12,16-18H2,1-5H3,(H2,32,38).
What are the key properties of 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 545.68 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 118728493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).