N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide

C24H32N2O4 — CID 11165837

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OC)CC2
InChIInChI=1S/C24H32N2O4/c1-17-7-8-21(28-2)20(13-17)24(27)25-10-5-6-11-26-12-9-18-14-22(29-3)23(30-4)15-19(18)16-26/h7-8,13-15H,5-6,9-12,16H2,1-4H3,(H,25,27)
InChIKeyKOEMMHBJOHMMBF-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.59
Rot. Bonds9

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide (PubChem CID 11165837) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide
PubChem CID11165837
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OC)CC2
InChIInChI=1S/C24H32N2O4/c1-17-7-8-21(28-2)20(13-17)24(27)25-10-5-6-11-26-12-9-18-14-22(29-3)23(30-4)15-19(18)16-26/h7-8,13-15H,5-6,9-12,16H2,1-4H3,(H,25,27)
InChIKeyKOEMMHBJOHMMBF-UHFFFAOYSA-N
XLogP3.59
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2-methoxy-5-methylbenzamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide (CID 11165837) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OC)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide?
The InChIKey is KOEMMHBJOHMMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-17-7-8-21(28-2)20(13-17)24(27)25-10-5-6-11-26-12-9-18-14-22(29-3)23(30-4)15-19(18)16-26/h7-8,13-15H,5-6,9-12,16H2,1-4H3,(H,25,27).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-methylbenzamide has a molecular weight of 412.53 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-methoxy-5-methylbenzamide is sourced from PubChem (CID 11165837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).