N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide

C22H26N2O4 — CID 38410068

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCNC(=O)c1ccccc1)CC2
InChIInChI=1S/C22H26N2O4/c1-27-19-13-17-10-12-24(15-18(17)14-20(19)28-2)21(25)9-6-11-23-22(26)16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3,(H,23,26)
InChIKeyOMFNMMHJPHOJET-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.80
Rot. Bonds7

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide (PubChem CID 38410068) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
PubChem CID38410068
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCNC(=O)c1ccccc1)CC2
InChIInChI=1S/C22H26N2O4/c1-27-19-13-17-10-12-24(15-18(17)14-20(19)28-2)21(25)9-6-11-23-22(26)16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3,(H,23,26)
InChIKeyOMFNMMHJPHOJET-UHFFFAOYSA-N
XLogP2.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]acetamide
CID 119321444
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
CID 110371011
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methoxybenzamide
CID 110370967
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide
CID 58794062
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109031238
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one
CID 109031194

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide (CID 38410068) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide is COc1cc2c(cc1OC)CN(C(=O)CCCNC(=O)c1ccccc1)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide?
The InChIKey is OMFNMMHJPHOJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-19-13-17-10-12-24(15-18(17)14-20(19)28-2)21(25)9-6-11-23-22(26)16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3,(H,23,26).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide has a molecular weight of 382.46 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide is sourced from PubChem (CID 38410068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).