N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide

C25H31N3O6 — CID 4569528

IUPACN'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CC(C)CC(=O)N2CCc3ccccc3C2)cc(OC)c1OC
InChIInChI=1S/C25H31N3O6/c1-16(12-23(30)28-10-9-17-7-5-6-8-18(17)15-28)11-22(29)26-27-25(31)19-13-20(32-2)24(34-4)21(14-19)33-3/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,29)(H,27,31)
InChIKeyQIQUSLKLSIMDGE-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.47
Rot. Bonds8

About N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide

N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide (PubChem CID 4569528) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide
PubChem CID4569528
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC NameN'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CC(C)CC(=O)N2CCc3ccccc3C2)cc(OC)c1OC
InChIInChI=1S/C25H31N3O6/c1-16(12-23(30)28-10-9-17-7-5-6-8-18(17)15-28)11-22(29)26-27-25(31)19-13-20(32-2)24(34-4)21(14-19)33-3/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,29)(H,27,31)
InChIKeyQIQUSLKLSIMDGE-UHFFFAOYSA-N
XLogP2.47
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide with MolForge

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Launch Full Analysis

Related Compounds

N'-[5-(3,5-dimethylpiperidin-1-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide
CID 5219851
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746
(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
CID 41244365
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
CID 110371011
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795178
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946846
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 47005253
3,4,5-trimethoxy-N'-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]acetyl]benzohydrazide
CID 3971478
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 23646033
4-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 81071376
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605244

Frequently Asked Questions

What is the IUPAC name of N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide?
The IUPAC name of N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide (CID 4569528) is N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide.
What is the SMILES notation for N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide?
The canonical SMILES for N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide is COc1cc(C(=O)NNC(=O)CC(C)CC(=O)N2CCc3ccccc3C2)cc(OC)c1OC.
What is the InChIKey of N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide?
The InChIKey is QIQUSLKLSIMDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-16(12-23(30)28-10-9-17-7-5-6-8-18(17)15-28)11-22(29)26-27-25(31)19-13-20(32-2)24(34-4)21(14-19)33-3/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,29)(H,27,31).
What are the key properties of N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide?
N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide has a molecular weight of 469.54 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide is sourced from PubChem (CID 4569528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).