(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H21ClN2O4 — CID 55935387

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1noc(C)c1COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl
InChIInChI=1S/C23H21ClN2O4/c1-14-19(15(2)30-25-14)13-29-23(28)21-11-16-7-3-4-8-17(16)12-26(21)22(27)18-9-5-6-10-20(18)24/h3-10,21H,11-13H2,1-2H3/t21-/m0/s1
InChIKeyPDEMLJLXOZAALB-NRFANRHFSA-N
MW424.88 g/mol
LogP4.26
Rot. Bonds4

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55935387) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID55935387
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1noc(C)c1COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl
InChIInChI=1S/C23H21ClN2O4/c1-14-19(15(2)30-25-14)13-29-23(28)21-11-16-7-3-4-8-17(16)12-26(21)22(27)18-9-5-6-10-20(18)24/h3-10,21H,11-13H2,1-2H3/t21-/m0/s1
InChIKeyPDEMLJLXOZAALB-NRFANRHFSA-N
XLogP4.26
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 19443882
(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2393598
methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 19483816
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120976569
2-(2-chlorobenzoyl)-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112760686
[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 78776864
methyl 2-(2-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75402512
2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112762661
methyl 2-(2-chloro-5-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824657
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,3-dimethylbenzoate
CID 2364748
(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 112792124
2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112794635

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55935387) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is Cc1noc(C)c1COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is PDEMLJLXOZAALB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-14-19(15(2)30-25-14)13-29-23(28)21-11-16-7-3-4-8-17(16)12-26(21)22(27)18-9-5-6-10-20(18)24/h3-10,21H,11-13H2,1-2H3/t21-/m0/s1.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 424.88 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55935387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).