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

C32H41N5O4 — CID 118728494

IUPAC2-[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
SMILESCOc1cc2c(cc1OC)CN(CCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIInChI=1S/C32H41N5O4/c1-20-30-26(17-32(2,3)18-27(30)38)37(35-20)23-8-9-24(31(33)39)25(16-23)34-11-6-7-12-36-13-10-21-14-28(40-4)29(41-5)15-22(21)19-36/h8-9,14-16,34H,6-7,10-13,17-19H2,1-5H3,(H2,33,39)
InChIKeyRKFNSGYQBUSIRC-UHFFFAOYSA-N
MW559.71 g/mol
LogP4.70
Rot. Bonds10

About 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

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 (PubChem CID 118728494) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID118728494
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC Name2-[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
SMILESCOc1cc2c(cc1OC)CN(CCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIInChI=1S/C32H41N5O4/c1-20-30-26(17-32(2,3)18-27(30)38)37(35-20)23-8-9-24(31(33)39)25(16-23)34-11-6-7-12-36-13-10-21-14-28(40-4)29(41-5)15-22(21)19-36/h8-9,14-16,34H,6-7,10-13,17-19H2,1-5H3,(H2,33,39)
InChIKeyRKFNSGYQBUSIRC-UHFFFAOYSA-N
XLogP4.70
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.70
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)CN(CCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2.
What is the InChIKey of 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?
The InChIKey is RKFNSGYQBUSIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-20-30-26(17-32(2,3)18-27(30)38)37(35-20)23-8-9-24(31(33)39)25(16-23)34-11-6-7-12-36-13-10-21-14-28(40-4)29(41-5)15-22(21)19-36/h8-9,14-16,34H,6-7,10-13,17-19H2,1-5H3,(H2,33,39).
What are the key properties of 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?
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 has a molecular weight of 559.71 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118728494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).