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

C30H37N5O4 — CID 118728492

IUPAC2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1cc2c(cc1OC)CN(CCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIInChI=1S/C30H37N5O4/c1-18-28-24(15-30(2,3)16-25(28)36)35(33-18)21-6-7-22(29(31)37)23(14-21)32-9-11-34-10-8-19-12-26(38-4)27(39-5)13-20(19)17-34/h6-7,12-14,32H,8-11,15-17H2,1-5H3,(H2,31,37)
InChIKeyPSLDQXGRCCSOAZ-UHFFFAOYSA-N
MW531.66 g/mol
LogP3.92
Rot. Bonds8

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

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 118728492) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID118728492
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1cc2c(cc1OC)CN(CCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIInChI=1S/C30H37N5O4/c1-18-28-24(15-30(2,3)16-25(28)36)35(33-18)21-6-7-22(29(31)37)23(14-21)32-9-11-34-10-8-19-12-26(38-4)27(39-5)13-20(19)17-34/h6-7,12-14,32H,8-11,15-17H2,1-5H3,(H2,31,37)
InChIKeyPSLDQXGRCCSOAZ-UHFFFAOYSA-N
XLogP3.92
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118728494
2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952874
2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812
2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952999
2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 11854687
2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952622
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 67147191
2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 25094076
[1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate
CID 130347057
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-hydroxypropylamino)benzamide
CID 68719371
N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]phenyl]acetamide
CID 141275639
(3R)-3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 67146632

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 118728492) is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is COc1cc2c(cc1OC)CN(CCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2.
What is the InChIKey of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is PSLDQXGRCCSOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-18-28-24(15-30(2,3)16-25(28)36)35(33-18)21-6-7-22(29(31)37)23(14-21)32-9-11-34-10-8-19-12-26(38-4)27(39-5)13-20(19)17-34/h6-7,12-14,32H,8-11,15-17H2,1-5H3,(H2,31,37).
What are the key properties of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 531.66 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 118728492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).