propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate

C20H21NO2 — CID 132569888

IUPACpropan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate
SMILESCC(C)OC(=O)N1C=Cc2ccccc2C1Cc1ccccc1
InChIInChI=1S/C20H21NO2/c1-15(2)23-20(22)21-13-12-17-10-6-7-11-18(17)19(21)14-16-8-4-3-5-9-16/h3-13,15,19H,14H2,1-2H3
InChIKeyHVABAWAMBWKOQA-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.80
Rot. Bonds3

About propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate

propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate (PubChem CID 132569888) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate
PubChem CID132569888
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Namepropan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate
SMILESCC(C)OC(=O)N1C=Cc2ccccc2C1Cc1ccccc1
InChIInChI=1S/C20H21NO2/c1-15(2)23-20(22)21-13-12-17-10-6-7-11-18(17)19(21)14-16-8-4-3-5-9-16/h3-13,15,19H,14H2,1-2H3
InChIKeyHVABAWAMBWKOQA-UHFFFAOYSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate?
The IUPAC name of propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate (CID 132569888) is propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate?
The canonical SMILES for propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate is CC(C)OC(=O)N1C=Cc2ccccc2C1Cc1ccccc1.
What is the InChIKey of propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate?
The InChIKey is HVABAWAMBWKOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-15(2)23-20(22)21-13-12-17-10-6-7-11-18(17)19(21)14-16-8-4-3-5-9-16/h3-13,15,19H,14H2,1-2H3.
What are the key properties of propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate?
propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 132569888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).