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

C27H36N4O3 — CID 58794062

IUPACN-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide
SMILESCOc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)CCCCNC(=O)c1ccccc1)C2
InChIInChI=1S/C27H36N4O3/c1-29-16-18-30(19-17-29)24-11-12-25(34-2)22-13-15-31(20-23(22)24)26(32)10-6-7-14-28-27(33)21-8-4-3-5-9-21/h3-5,8-9,11-12H,6-7,10,13-20H2,1-2H3,(H,28,33)
InChIKeyWHJZKYHMAFEQGO-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.93
Rot. Bonds8

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

N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide (PubChem CID 58794062) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide.

Molecular Properties

Compound NameN-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide
PubChem CID58794062
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC NameN-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide
SMILESCOc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)CCCCNC(=O)c1ccccc1)C2
InChIInChI=1S/C27H36N4O3/c1-29-16-18-30(19-17-29)24-11-12-25(34-2)22-13-15-31(20-23(22)24)26(32)10-6-7-14-28-27(33)21-8-4-3-5-9-21/h3-5,8-9,11-12H,6-7,10,13-20H2,1-2H3,(H,28,33)
InChIKeyWHJZKYHMAFEQGO-UHFFFAOYSA-N
XLogP2.93
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]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-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide
CID 58794124
tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 69448373
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
2-(4-aminophenyl)-1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;azane
CID 69447447
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
CID 110371011
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
2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166415824
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
4-tert-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 10971923
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045275
2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196199

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide?
The IUPAC name of N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide (CID 58794062) is N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide.
What is the SMILES notation for N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide?
The canonical SMILES for N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide is COc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)CCCCNC(=O)c1ccccc1)C2.
What is the InChIKey of N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide?
The InChIKey is WHJZKYHMAFEQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-29-16-18-30(19-17-29)24-11-12-25(34-2)22-13-15-31(20-23(22)24)26(32)10-6-7-14-28-27(33)21-8-4-3-5-9-21/h3-5,8-9,11-12H,6-7,10,13-20H2,1-2H3,(H,28,33).
What are the key properties of N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide?
N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide has a molecular weight of 464.61 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide is sourced from PubChem (CID 58794062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).