methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate

C18H22N2O3 — CID 72842870

IUPACmethyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate
SMILESCCN1CCCC1Cn1ccc2ccc(C(=O)OC)cc2c1=O
InChIInChI=1S/C18H22N2O3/c1-3-19-9-4-5-15(19)12-20-10-8-13-6-7-14(18(22)23-2)11-16(13)17(20)21/h6-8,10-11,15H,3-5,9,12H2,1-2H3
InChIKeyYNNBXSBGMJGQAL-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.27
Rot. Bonds4

About methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate

methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate (PubChem CID 72842870) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate
PubChem CID72842870
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namemethyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate
SMILESCCN1CCCC1Cn1ccc2ccc(C(=O)OC)cc2c1=O
InChIInChI=1S/C18H22N2O3/c1-3-19-9-4-5-15(19)12-20-10-8-13-6-7-14(18(22)23-2)11-16(13)17(20)21/h6-8,10-11,15H,3-5,9,12H2,1-2H3
InChIKeyYNNBXSBGMJGQAL-UHFFFAOYSA-N
XLogP2.27
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate?
The IUPAC name of methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate (CID 72842870) is methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate is CCN1CCCC1Cn1ccc2ccc(C(=O)OC)cc2c1=O.
What is the InChIKey of methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate?
The InChIKey is YNNBXSBGMJGQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-19-9-4-5-15(19)12-20-10-8-13-6-7-14(18(22)23-2)11-16(13)17(20)21/h6-8,10-11,15H,3-5,9,12H2,1-2H3.
What are the key properties of methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate?
methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate is sourced from PubChem (CID 72842870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).