propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate

C13H17NO3 — CID 135395566

IUPACpropan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
SMILESCC(C)OC(=O)c1c2c(c[nH]c1=O)CCCC2
InChIInChI=1S/C13H17NO3/c1-8(2)17-13(16)11-10-6-4-3-5-9(10)7-14-12(11)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyRRTNIWJDEIMSFR-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.82
Rot. Bonds2

About propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate

propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate (PubChem CID 135395566) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
PubChem CID135395566
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namepropan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
SMILESCC(C)OC(=O)c1c2c(c[nH]c1=O)CCCC2
InChIInChI=1S/C13H17NO3/c1-8(2)17-13(16)11-10-6-4-3-5-9(10)7-14-12(11)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyRRTNIWJDEIMSFR-UHFFFAOYSA-N
XLogP1.82
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate 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 6-fluoro-3-oxo-2H-isoquinoline-4-carboxylate
CID 88021602
methyl 7-fluoro-3-oxo-2H-isoquinoline-4-carboxylate
CID 88021630
Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 356113
Ethyl 3-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 583904
Ethyl 2-hydroxy-5-methylnicotinate
CID 13004794
Ethyl 3-oxo-2,3-dihydroisoquinoline-4-carboxylate
CID 90412530
methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 91294486
Methyl 3-hydroxyisoquinoline-4-carboxylate
CID 131454067
ethyl 4-ethoxy-5-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 156197217
ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
CID 66490176
Methyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 119054659
methyl 6-oxo-1H,3H,4H,6H,7H-pyrano[3,4-c]pyridine-5-carboxylate
CID 131444289

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
The IUPAC name of propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate (CID 135395566) is propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
The canonical SMILES for propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate is CC(C)OC(=O)c1c2c(c[nH]c1=O)CCCC2.
What is the InChIKey of propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
The InChIKey is RRTNIWJDEIMSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(2)17-13(16)11-10-6-4-3-5-9(10)7-14-12(11)15/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate is sourced from PubChem (CID 135395566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).