6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde

C20H24N4O3S — CID 86683413

IUPAC6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde
SMILESCOc1ccc2c(c1C=O)CCN(C(=O)c1cnc(N3CCN(C)CC3)s1)C2
InChIInChI=1S/C20H24N4O3S/c1-22-7-9-23(10-8-22)20-21-11-18(28-20)19(26)24-6-5-15-14(12-24)3-4-17(27-2)16(15)13-25/h3-4,11,13H,5-10,12H2,1-2H3
InChIKeyOSUNDOUIXIVGAL-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.91
Rot. Bonds4

About 6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde

6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde (PubChem CID 86683413) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde
PubChem CID86683413
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde
SMILESCOc1ccc2c(c1C=O)CCN(C(=O)c1cnc(N3CCN(C)CC3)s1)C2
InChIInChI=1S/C20H24N4O3S/c1-22-7-9-23(10-8-22)20-21-11-18(28-20)19(26)24-6-5-15-14(12-24)3-4-17(27-2)16(15)13-25/h3-4,11,13H,5-10,12H2,1-2H3
InChIKeyOSUNDOUIXIVGAL-UHFFFAOYSA-N
XLogP1.91
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde 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

methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69199219
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate
CID 80572955
(5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-ethenylphenyl)methanone
CID 166188810
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]methanone
CID 25371424
[2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 118903025
(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 136522334
4-methoxy-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-7-carboxylic acid
CID 18357003
(5-bromothiophen-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26887367
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
CID 117093194
[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 162668519
[4-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 17476869
(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343513

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde?
The IUPAC name of 6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde (CID 86683413) is 6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde.
What is the SMILES notation for 6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde?
The canonical SMILES for 6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde is COc1ccc2c(c1C=O)CCN(C(=O)c1cnc(N3CCN(C)CC3)s1)C2.
What is the InChIKey of 6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde?
The InChIKey is OSUNDOUIXIVGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-22-7-9-23(10-8-22)20-21-11-18(28-20)19(26)24-6-5-15-14(12-24)3-4-17(27-2)16(15)13-25/h3-4,11,13H,5-10,12H2,1-2H3.
What are the key properties of 6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde?
6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde has a molecular weight of 400.50 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carbaldehyde is sourced from PubChem (CID 86683413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).