N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide

C25H32N4O3 — CID 58794124

IUPACN-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide
SMILESCOc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)CCNC(=O)c1ccccc1)C2
InChIInChI=1S/C25H32N4O3/c1-27-14-16-28(17-15-27)22-8-9-23(32-2)20-11-13-29(18-21(20)22)24(30)10-12-26-25(31)19-6-4-3-5-7-19/h3-9H,10-18H2,1-2H3,(H,26,31)
InChIKeyGFETUJAYTQXAJA-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.15
Rot. Bonds6

About N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide

N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide (PubChem CID 58794124) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide
PubChem CID58794124
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide
SMILESCOc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)CCNC(=O)c1ccccc1)C2
InChIInChI=1S/C25H32N4O3/c1-27-14-16-28(17-15-27)22-8-9-23(32-2)20-11-13-29(18-21(20)22)24(30)10-12-26-25(31)19-6-4-3-5-7-19/h3-9H,10-18H2,1-2H3,(H,26,31)
InChIKeyGFETUJAYTQXAJA-UHFFFAOYSA-N
XLogP2.15
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide 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-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide
CID 58794062
tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 69448373
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
CID 110371011
2-(4-aminophenyl)-1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;azane
CID 69447447
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 58794169
1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone
CID 69443947
N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 17154515
2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166415824
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133799
4-benzoyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 18157014

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide?
The IUPAC name of N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide (CID 58794124) is N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide is COc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)CCNC(=O)c1ccccc1)C2.
What is the InChIKey of N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide?
The InChIKey is GFETUJAYTQXAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-27-14-16-28(17-15-27)22-8-9-23(32-2)20-11-13-29(18-21(20)22)24(30)10-12-26-25(31)19-6-4-3-5-7-19/h3-9H,10-18H2,1-2H3,(H,26,31).
What are the key properties of N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide?
N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide has a molecular weight of 436.56 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 58794124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).