methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate

C19H24N2O4 — CID 67889586

IUPACmethyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate
SMILESCC[C@@H](CCCC(=O)OC)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C19H24N2O4/c1-3-14(7-6-10-18(22)24-2)13-25-19(23)21-17-11-15-8-4-5-9-16(15)12-20-17/h4-5,8-9,11-12,14H,3,6-7,10,13H2,1-2H3,(H,20,21,23)/t14-/m0/s1
InChIKeyCNJNHTIBILNIQL-AWEZNQCLSA-N
MW344.41 g/mol
LogP4.15
Rot. Bonds8

About methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate

methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate (PubChem CID 67889586) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate.

Molecular Properties

Compound Namemethyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate
PubChem CID67889586
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namemethyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate
SMILESCC[C@@H](CCCC(=O)OC)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C19H24N2O4/c1-3-14(7-6-10-18(22)24-2)13-25-19(23)21-17-11-15-8-4-5-9-16(15)12-20-17/h4-5,8-9,11-12,14H,3,6-7,10,13H2,1-2H3,(H,20,21,23)/t14-/m0/s1
InChIKeyCNJNHTIBILNIQL-AWEZNQCLSA-N
XLogP4.15
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate?
The IUPAC name of methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate (CID 67889586) is methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate.
What is the SMILES notation for methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate?
The canonical SMILES for methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate is CC[C@@H](CCCC(=O)OC)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate?
The InChIKey is CNJNHTIBILNIQL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-3-14(7-6-10-18(22)24-2)13-25-19(23)21-17-11-15-8-4-5-9-16(15)12-20-17/h4-5,8-9,11-12,14H,3,6-7,10,13H2,1-2H3,(H,20,21,23)/t14-/m0/s1.
What are the key properties of methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate?
methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate has a molecular weight of 344.41 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-(isoquinolin-3-ylcarbamoyloxymethyl)heptanoate is sourced from PubChem (CID 67889586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).