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

C21H26N2O4 — CID 70956397

IUPACN-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NCCCCN2CCc3cc(O)c(O)cc3C2)c1
InChIInChI=1S/C21H26N2O4/c1-14-4-5-18(24)17(10-14)21(27)22-7-2-3-8-23-9-6-15-11-19(25)20(26)12-16(15)13-23/h4-5,10-12,24-26H,2-3,6-9,13H2,1H3,(H,22,27)
InChIKeyMMYWGTKDNMRQSQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.68
Rot. Bonds6

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

N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide (PubChem CID 70956397) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound NameN-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide
PubChem CID70956397
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC NameN-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NCCCCN2CCc3cc(O)c(O)cc3C2)c1
InChIInChI=1S/C21H26N2O4/c1-14-4-5-18(24)17(10-14)21(27)22-7-2-3-8-23-9-6-15-11-19(25)20(26)12-16(15)13-23/h4-5,10-12,24-26H,2-3,6-9,13H2,1H3,(H,22,27)
InChIKeyMMYWGTKDNMRQSQ-UHFFFAOYSA-N
XLogP2.68
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide
CID 16737767
2-hydroxy-5-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 46602004
2-hydroxy-5-methyl-N-[3-(methylamino)propyl]benzamide
CID 43600759
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-hydroxy-5-methylbenzamide
CID 49090758
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
2-hydroxy-5-methyl-N-(3-methylsulfinylbutyl)benzamide
CID 115735985
2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide
CID 16737928
[3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-4-(2-fluoroethoxy)phenyl](211At)astatine-211
CID 140876390
N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide
CID 80979640
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide?
The IUPAC name of N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide (CID 70956397) is N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide?
The canonical SMILES for N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide is Cc1ccc(O)c(C(=O)NCCCCN2CCc3cc(O)c(O)cc3C2)c1.
What is the InChIKey of N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide?
The InChIKey is MMYWGTKDNMRQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-4-5-18(24)17(10-14)21(27)22-7-2-3-8-23-9-6-15-11-19(25)20(26)12-16(15)13-23/h4-5,10-12,24-26H,2-3,6-9,13H2,1H3,(H,22,27).
What are the key properties of N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide?
N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide has a molecular weight of 370.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 70956397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).