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

C25H31N5O4 — CID 86765161

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1cccc(-n2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1
InChIInChI=1S/C25H31N5O4/c1-32-21-8-6-7-20(15-21)30-17-22(27-28-30)25(31)26-10-4-5-11-29-12-9-18-13-23(33-2)24(34-3)14-19(18)16-29/h6-8,13-15,17H,4-5,9-12,16H2,1-3H3,(H,26,31)
InChIKeyXYSYQGMPSBVGKW-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-(3-methoxyphenyl)triazole-4-carboxamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-methoxyphenyl)triazole-4-carboxamide (PubChem CID 86765161) 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-(3-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-methoxyphenyl)triazole-4-carboxamide
PubChem CID86765161
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-(3-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1cccc(-n2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1
InChIInChI=1S/C25H31N5O4/c1-32-21-8-6-7-20(15-21)30-17-22(27-28-30)25(31)26-10-4-5-11-29-12-9-18-13-23(33-2)24(34-3)14-19(18)16-29/h6-8,13-15,17H,4-5,9-12,16H2,1-3H3,(H,26,31)
InChIKeyXYSYQGMPSBVGKW-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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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-methoxyphenyl)triazole-4-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-methoxyphenyl)triazole-4-carboxamide (CID 86765161) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-methoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-methoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-methoxyphenyl)triazole-4-carboxamide is COc1cccc(-n2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-methoxyphenyl)triazole-4-carboxamide?
The InChIKey is XYSYQGMPSBVGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-32-21-8-6-7-20(15-21)30-17-22(27-28-30)25(31)26-10-4-5-11-29-12-9-18-13-23(33-2)24(34-3)14-19(18)16-29/h6-8,13-15,17H,4-5,9-12,16H2,1-3H3,(H,26,31).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-methoxyphenyl)triazole-4-carboxamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3-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-(3-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 86765161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).