propan-2-yl 7-methylisoquinoline-3-carboxylate

C14H15NO2 — CID 133054385

IUPACpropan-2-yl 7-methylisoquinoline-3-carboxylate
SMILESCc1ccc2cc(C(=O)OC(C)C)ncc2c1
InChIInChI=1S/C14H15NO2/c1-9(2)17-14(16)13-7-11-5-4-10(3)6-12(11)8-15-13/h4-9H,1-3H3
InChIKeyQNVPYTAUMPNNSA-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.11
Rot. Bonds2

About propan-2-yl 7-methylisoquinoline-3-carboxylate

propan-2-yl 7-methylisoquinoline-3-carboxylate (PubChem CID 133054385) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is propan-2-yl 7-methylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-methylisoquinoline-3-carboxylate
PubChem CID133054385
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namepropan-2-yl 7-methylisoquinoline-3-carboxylate
SMILESCc1ccc2cc(C(=O)OC(C)C)ncc2c1
InChIInChI=1S/C14H15NO2/c1-9(2)17-14(16)13-7-11-5-4-10(3)6-12(11)8-15-13/h4-9H,1-3H3
InChIKeyQNVPYTAUMPNNSA-UHFFFAOYSA-N
XLogP3.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 7-hydroxyisoquinoline-3-carboxylate
CID 133060554
methyl 6-methylisoquinoline-3-carboxylate
CID 22243644
methyl 7-hydroxyisoquinoline-3-carboxylate
CID 53419788
1,2,2-trifluoroethyl isoquinoline-3-carboxylate
CID 68871944
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950058
ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate
CID 155092531
propan-2-yl 5-amino-6-methylpyrazine-2-carboxylate
CID 133057217
propan-2-yl 1-(3-methylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 140814361
propan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 10467488
propan-2-yl 4-(trifluoromethyl)pyridine-2-carboxylate
CID 133058578
7-methylisoquinolin-3-amine
CID 122198375
propan-2-yl pyrazine-2-carboxylate
CID 3022328

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methylisoquinoline-3-carboxylate?
The IUPAC name of propan-2-yl 7-methylisoquinoline-3-carboxylate (CID 133054385) is propan-2-yl 7-methylisoquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 7-methylisoquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 7-methylisoquinoline-3-carboxylate is Cc1ccc2cc(C(=O)OC(C)C)ncc2c1.
What is the InChIKey of propan-2-yl 7-methylisoquinoline-3-carboxylate?
The InChIKey is QNVPYTAUMPNNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9(2)17-14(16)13-7-11-5-4-10(3)6-12(11)8-15-13/h4-9H,1-3H3.
What are the key properties of propan-2-yl 7-methylisoquinoline-3-carboxylate?
propan-2-yl 7-methylisoquinoline-3-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-methylisoquinoline-3-carboxylate is sourced from PubChem (CID 133054385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).