methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate

C14H18N2O3 — CID 82582500

IUPACmethyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(C)C(N)=O)C2
InChIInChI=1S/C14H18N2O3/c1-9(13(15)17)16-6-5-10-7-11(14(18)19-2)3-4-12(10)8-16/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,17)
InChIKeyQJCIQJPNZDBYRI-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.71
Rot. Bonds3

About methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 82582500) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID82582500
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(C)C(N)=O)C2
InChIInChI=1S/C14H18N2O3/c1-9(13(15)17)16-6-5-10-7-11(14(18)19-2)3-4-12(10)8-16/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,17)
InChIKeyQJCIQJPNZDBYRI-UHFFFAOYSA-N
XLogP0.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 82582500) is methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(C(C)C(N)=O)C2.
What is the InChIKey of methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is QJCIQJPNZDBYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(13(15)17)16-6-5-10-7-11(14(18)19-2)3-4-12(10)8-16/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,17).
What are the key properties of methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 82582500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).