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

C24H29N5O4 — CID 90643619

IUPACN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccccc1Cn1cc(C(=O)NCCN2CCc3cc(OC)c(OC)cc3C2)nn1
InChIInChI=1S/C24H29N5O4/c1-31-21-7-5-4-6-18(21)15-29-16-20(26-27-29)24(30)25-9-11-28-10-8-17-12-22(32-2)23(33-3)13-19(17)14-28/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,25,30)
InChIKeyAXPMMHXOXUVJFF-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.14
Rot. Bonds9

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

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 90643619) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID90643619
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccccc1Cn1cc(C(=O)NCCN2CCc3cc(OC)c(OC)cc3C2)nn1
InChIInChI=1S/C24H29N5O4/c1-31-21-7-5-4-6-18(21)15-29-16-20(26-27-29)24(30)25-9-11-28-10-8-17-12-22(32-2)23(33-3)13-19(17)14-28/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,25,30)
InChIKeyAXPMMHXOXUVJFF-UHFFFAOYSA-N
XLogP2.14
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide (CID 90643619) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide is COc1ccccc1Cn1cc(C(=O)NCCN2CCc3cc(OC)c(OC)cc3C2)nn1.
What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is AXPMMHXOXUVJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-31-21-7-5-4-6-18(21)15-29-16-20(26-27-29)24(30)25-9-11-28-10-8-17-12-22(32-2)23(33-3)13-19(17)14-28/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,25,30).
What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide?
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 90643619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).