N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide

C25H31N5O4 — CID 73443095

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1
InChIInChI=1S/C25H31N5O4/c1-32-21-8-6-20(7-9-21)30-17-22(27-28-30)25(31)26-11-4-5-12-29-13-10-18-14-23(33-2)24(34-3)15-19(18)16-29/h6-9,14-15,17H,4-5,10-13,16H2,1-3H3,(H,26,31)
InChIKeyGEMRIKUEKVAHNS-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.86
Rot. Bonds10

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide (PubChem CID 73443095) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
PubChem CID73443095
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1
InChIInChI=1S/C25H31N5O4/c1-32-21-8-6-20(7-9-21)30-17-22(27-28-30)25(31)26-11-4-5-12-29-13-10-18-14-23(33-2)24(34-3)15-19(18)16-29/h6-9,14-15,17H,4-5,10-13,16H2,1-3H3,(H,26,31)
InChIKeyGEMRIKUEKVAHNS-UHFFFAOYSA-N
XLogP2.86
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]benzamide
CID 141503780
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoxaline-2-carboxamide
CID 44451719
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)triazole-4-carboxamide
CID 86765160
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-methoxyphenyl)triazole-4-carboxamide
CID 86765161
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 86765175
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide
CID 90643605
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[3-(2-fluoroethoxy)phenyl]triazole-4-carboxamide
CID 90643606
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[4-(2-fluoroethoxy)phenyl]triazole-4-carboxamide
CID 90643607
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
CID 90643609
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 90643610
1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide
CID 90643611
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide
CID 90643612

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide (CID 73443095) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide is COc1ccc(-n2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide?
The InChIKey is GEMRIKUEKVAHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-32-21-8-6-20(7-9-21)30-17-22(27-28-30)25(31)26-11-4-5-12-29-13-10-18-14-23(33-2)24(34-3)15-19(18)16-29/h6-9,14-15,17H,4-5,10-13,16H2,1-3H3,(H,26,31).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 73443095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).