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

C33H43N5O4 — CID 118728495

IUPAC2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIInChI=1S/C33H43N5O4/c1-21-31-27(18-33(2,3)19-28(31)39)38(36-21)24-9-10-25(32(34)40)26(17-24)35-12-7-6-8-13-37-14-11-22-15-29(41-4)30(42-5)16-23(22)20-37/h9-10,15-17,35H,6-8,11-14,18-20H2,1-5H3,(H2,34,40)
InChIKeyOYMLEDQNEGJKIM-UHFFFAOYSA-N
MW573.74 g/mol
LogP5.09
Rot. Bonds11

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

2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 118728495) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is 2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID118728495
Molecular FormulaC33H43N5O4
Molecular Weight573.74 g/mol
Exact Mass573.33
IUPAC Name2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
InChIInChI=1S/C33H43N5O4/c1-21-31-27(18-33(2,3)19-28(31)39)38(36-21)24-9-10-25(32(34)40)26(17-24)35-12-7-6-8-13-37-14-11-22-15-29(41-4)30(42-5)16-23(22)20-37/h9-10,15-17,35H,6-8,11-14,18-20H2,1-5H3,(H2,34,40)
InChIKeyOYMLEDQNEGJKIM-UHFFFAOYSA-N
XLogP5.09
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 55.09
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-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 118728495) is 2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is COc1cc2c(cc1OC)CN(CCCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2.
What is the InChIKey of 2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is OYMLEDQNEGJKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O4/c1-21-31-27(18-33(2,3)19-28(31)39)38(36-21)24-9-10-25(32(34)40)26(17-24)35-12-7-6-8-13-37-14-11-22-15-29(41-4)30(42-5)16-23(22)20-37/h9-10,15-17,35H,6-8,11-14,18-20H2,1-5H3,(H2,34,40).
What are the key properties of 2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 573.74 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 118728495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).