N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide

C28H38N6O4 — CID 90643631

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(CN(C)C)nn3)ccc1OC)CC2
InChIInChI=1S/C28H38N6O4/c1-32(2)18-22-19-34(31-30-22)23-8-9-25(36-3)24(16-23)28(35)29-11-6-7-12-33-13-10-20-14-26(37-4)27(38-5)15-21(20)17-33/h8-9,14-16,19H,6-7,10-13,17-18H2,1-5H3,(H,29,35)
InChIKeyBOQDDCJRPWRTEM-UHFFFAOYSA-N
MW522.65 g/mol
LogP2.92
Rot. Bonds12

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide (PubChem CID 90643631) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide
PubChem CID90643631
Molecular FormulaC28H38N6O4
Molecular Weight522.65 g/mol
Exact Mass522.30
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(CN(C)C)nn3)ccc1OC)CC2
InChIInChI=1S/C28H38N6O4/c1-32(2)18-22-19-34(31-30-22)23-8-9-25(36-3)24(16-23)28(35)29-11-6-7-12-33-13-10-20-14-26(37-4)27(38-5)15-21(20)17-33/h8-9,14-16,19H,6-7,10-13,17-18H2,1-5H3,(H,29,35)
InChIKeyBOQDDCJRPWRTEM-UHFFFAOYSA-N
XLogP2.92
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide (CID 90643631) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(CN(C)C)nn3)ccc1OC)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide?
The InChIKey is BOQDDCJRPWRTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-32(2)18-22-19-34(31-30-22)23-8-9-25(36-3)24(16-23)28(35)29-11-6-7-12-33-13-10-20-14-26(37-4)27(38-5)15-21(20)17-33/h8-9,14-16,19H,6-7,10-13,17-18H2,1-5H3,(H,29,35).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide has a molecular weight of 522.65 g/mol, XLogP of 2.92, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide is sourced from PubChem (CID 90643631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).