benzyl 2-(isoquinoline-3-carbonylamino)acetate

C19H16N2O3 — CID 53231052

IUPACbenzyl 2-(isoquinoline-3-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cc2ccccc2cn1)OCc1ccccc1
InChIInChI=1S/C19H16N2O3/c22-18(24-13-14-6-2-1-3-7-14)12-21-19(23)17-10-15-8-4-5-9-16(15)11-20-17/h1-11H,12-13H2,(H,21,23)
InChIKeyOLTWYANHWGGHLP-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.71
Rot. Bonds5

About benzyl 2-(isoquinoline-3-carbonylamino)acetate

benzyl 2-(isoquinoline-3-carbonylamino)acetate (PubChem CID 53231052) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is benzyl 2-(isoquinoline-3-carbonylamino)acetate.

Molecular Properties

Compound Namebenzyl 2-(isoquinoline-3-carbonylamino)acetate
PubChem CID53231052
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Namebenzyl 2-(isoquinoline-3-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cc2ccccc2cn1)OCc1ccccc1
InChIInChI=1S/C19H16N2O3/c22-18(24-13-14-6-2-1-3-7-14)12-21-19(23)17-10-15-8-4-5-9-16(15)11-20-17/h1-11H,12-13H2,(H,21,23)
InChIKeyOLTWYANHWGGHLP-UHFFFAOYSA-N
XLogP2.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Netarsudil
CID 66599893
S9947
CID 656730
Methyl 3-isoquinolinecarboxylate
CID 725374
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate
CID 164618874
methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 164627021
4-(Isoquinolin-1-Yl)-N-[2-(Morpholin-4-Yl)ethyl]benzamide
CID 57383478
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 10895039
(4S,7S,11aS)-benzyl 4-(((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)carbamoyl)-7-(isoquinoline-1-carboxamido)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-2(6H)-carboxylate
CID 11635889
N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-isonicotinamide
CID 11729761
2-(Naphthalen-1-ylamino)-2-oxoethyl pyridine-2-carboxylate
CID 900761
(2-Benzamido-2-oxoethyl) pyridine-2-carboxylate
CID 7477399

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(isoquinoline-3-carbonylamino)acetate?
The IUPAC name of benzyl 2-(isoquinoline-3-carbonylamino)acetate (CID 53231052) is benzyl 2-(isoquinoline-3-carbonylamino)acetate.
What is the SMILES notation for benzyl 2-(isoquinoline-3-carbonylamino)acetate?
The canonical SMILES for benzyl 2-(isoquinoline-3-carbonylamino)acetate is O=C(CNC(=O)c1cc2ccccc2cn1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(isoquinoline-3-carbonylamino)acetate?
The InChIKey is OLTWYANHWGGHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c22-18(24-13-14-6-2-1-3-7-14)12-21-19(23)17-10-15-8-4-5-9-16(15)11-20-17/h1-11H,12-13H2,(H,21,23).
What are the key properties of benzyl 2-(isoquinoline-3-carbonylamino)acetate?
benzyl 2-(isoquinoline-3-carbonylamino)acetate has a molecular weight of 320.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(isoquinoline-3-carbonylamino)acetate is sourced from PubChem (CID 53231052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).