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

C26H33N5O4 — CID 90643609

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccccc1Cn1cc(C(=O)NCCCCN2CCc3cc(OC)c(OC)cc3C2)nn1
InChIInChI=1S/C26H33N5O4/c1-33-23-9-5-4-8-20(23)17-31-18-22(28-29-31)26(32)27-11-6-7-12-30-13-10-19-14-24(34-2)25(35-3)15-21(19)16-30/h4-5,8-9,14-15,18H,6-7,10-13,16-17H2,1-3H3,(H,27,32)
InChIKeyOYHKFXKUECXNFH-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-[(2-methoxyphenyl)methyl]triazole-4-carboxamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 90643609) 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-[(2-methoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID90643609
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-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccccc1Cn1cc(C(=O)NCCCCN2CCc3cc(OC)c(OC)cc3C2)nn1
InChIInChI=1S/C26H33N5O4/c1-33-23-9-5-4-8-20(23)17-31-18-22(28-29-31)26(32)27-11-6-7-12-30-13-10-19-14-24(34-2)25(35-3)15-21(19)16-30/h4-5,8-9,14-15,18H,6-7,10-13,16-17H2,1-3H3,(H,27,32)
InChIKeyOYHKFXKUECXNFH-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'}

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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-[(2-methoxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide (CID 90643609) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(2-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-[(2-methoxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide is COc1ccccc1Cn1cc(C(=O)NCCCCN2CCc3cc(OC)c(OC)cc3C2)nn1.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is OYHKFXKUECXNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-33-23-9-5-4-8-20(23)17-31-18-22(28-29-31)26(32)27-11-6-7-12-30-13-10-19-14-24(34-2)25(35-3)15-21(19)16-30/h4-5,8-9,14-15,18H,6-7,10-13,16-17H2,1-3H3,(H,27,32).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(2-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-[(2-methoxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 90643609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).