ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride

C29H37ClN2O4 — CID 70023414

IUPACethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1c2cc(OCCc3nc(-c4ccccc4)oc3C)ccc2CCN1CC(C)(C)C.Cl
InChIInChI=1S/C29H36N2O4.ClH/c1-6-33-28(32)26-24-18-23(13-12-21(24)14-16-31(26)19-29(3,4)5)34-17-15-25-20(2)35-27(30-25)22-10-8-7-9-11-22;/h7-13,18,26H,6,14-17,19H2,1-5H3;1H
InChIKeyZQCZDSLYHQIPNG-UHFFFAOYSA-N
MW513.08 g/mol
LogP6.20
Rot. Bonds8

About ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride

ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride (PubChem CID 70023414) has the molecular formula C29H37ClN2O4 and a molecular weight of 513.08 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride
PubChem CID70023414
Molecular FormulaC29H37ClN2O4
Molecular Weight513.08 g/mol
Exact Mass512.24
IUPAC Nameethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1c2cc(OCCc3nc(-c4ccccc4)oc3C)ccc2CCN1CC(C)(C)C.Cl
InChIInChI=1S/C29H36N2O4.ClH/c1-6-33-28(32)26-24-18-23(13-12-21(24)14-16-31(26)19-29(3,4)5)34-17-15-25-20(2)35-27(30-25)22-10-8-7-9-11-22;/h7-13,18,26H,6,14-17,19H2,1-5H3;1H
InChIKeyZQCZDSLYHQIPNG-UHFFFAOYSA-N
XLogP6.20
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.08
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride 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

2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid
CID 70024856
2-hexyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505186
methyl 7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitroso-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 87971455
2-benzoyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505234
7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505204
(3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 21134026
7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;2-methylpropan-2-amine
CID 87972106
7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 87971510
4-[2-[(2-butyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 150987336
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
(3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 91460654
(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10111117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride (CID 70023414) is ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride is CCOC(=O)C1c2cc(OCCc3nc(-c4ccccc4)oc3C)ccc2CCN1CC(C)(C)C.Cl.
What is the InChIKey of ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride?
The InChIKey is ZQCZDSLYHQIPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4.ClH/c1-6-33-28(32)26-24-18-23(13-12-21(24)14-16-31(26)19-29(3,4)5)34-17-15-25-20(2)35-27(30-25)22-10-8-7-9-11-22;/h7-13,18,26H,6,14-17,19H2,1-5H3;1H.
What are the key properties of ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride?
ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride has a molecular weight of 513.08 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate;hydrochloride is sourced from PubChem (CID 70023414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).