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

C26H33N5O4 — CID 90643610

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1cccc(Cn2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1
InChIInChI=1S/C26H33N5O4/c1-33-22-8-6-7-19(13-22)16-31-18-23(28-29-31)26(32)27-10-4-5-11-30-12-9-20-14-24(34-2)25(35-3)15-21(20)17-30/h6-8,13-15,18H,4-5,9-12,16-17H2,1-3H3,(H,27,32)
InChIKeyWSZZSUDEANZSAK-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.92
Rot. Bonds11

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

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 90643610) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID90643610
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1cccc(Cn2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1
InChIInChI=1S/C26H33N5O4/c1-33-22-8-6-7-19(13-22)16-31-18-23(28-29-31)26(32)27-10-4-5-11-30-12-9-20-14-24(34-2)25(35-3)15-21(20)17-30/h6-8,13-15,18H,4-5,9-12,16-17H2,1-3H3,(H,27,32)
InChIKeyWSZZSUDEANZSAK-UHFFFAOYSA-N
XLogP2.92
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)methyl]triazole-4-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide (CID 90643610) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]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)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide is COc1cccc(Cn2cc(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)methyl]triazole-4-carboxamide?
The InChIKey is WSZZSUDEANZSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-33-22-8-6-7-19(13-22)16-31-18-23(28-29-31)26(32)27-10-4-5-11-30-12-9-20-14-24(34-2)25(35-3)15-21(20)17-30/h6-8,13-15,18H,4-5,9-12,16-17H2,1-3H3,(H,27,32).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 2.92, 11 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)methyl]triazole-4-carboxamide is sourced from PubChem (CID 90643610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).