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

C34H45N5O4 — CID 118728496

IUPAC2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIInChI=1S/C34H45N5O4/c1-22-32-28(19-34(2,3)20-29(32)40)39(37-22)25-10-11-26(33(35)41)27(18-25)36-13-8-6-7-9-14-38-15-12-23-16-30(42-4)31(43-5)17-24(23)21-38/h10-11,16-18,36H,6-9,12-15,19-21H2,1-5H3,(H2,35,41)
InChIKeyMIKYLDUBUPGRFI-UHFFFAOYSA-N
MW587.77 g/mol
LogP5.48
Rot. Bonds12

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

2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 118728496) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is 2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID118728496
Molecular FormulaC34H45N5O4
Molecular Weight587.77 g/mol
Exact Mass587.35
IUPAC Name2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIInChI=1S/C34H45N5O4/c1-22-32-28(19-34(2,3)20-29(32)40)39(37-22)25-10-11-26(33(35)41)27(18-25)36-13-8-6-7-9-14-38-15-12-23-16-30(42-4)31(43-5)17-24(23)21-38/h10-11,16-18,36H,6-9,12-15,19-21H2,1-5H3,(H2,35,41)
InChIKeyMIKYLDUBUPGRFI-UHFFFAOYSA-N
XLogP5.48
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 55.48
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-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 118728496) is 2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is COc1cc2c(cc1OC)CN(CCCCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2.
What is the InChIKey of 2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is MIKYLDUBUPGRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O4/c1-22-32-28(19-34(2,3)20-29(32)40)39(37-22)25-10-11-26(33(35)41)27(18-25)36-13-8-6-7-9-14-38-15-12-23-16-30(42-4)31(43-5)17-24(23)21-38/h10-11,16-18,36H,6-9,12-15,19-21H2,1-5H3,(H2,35,41).
What are the key properties of 2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 587.77 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 118728496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).