N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide

C17H16N4O2 — CID 71655626

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cnccc12
InChIInChI=1S/C17H16N4O2/c18-9-13-4-2-8-21(13)16(22)11-20-17(23)15-5-1-3-12-10-19-7-6-14(12)15/h1,3,5-7,10,13H,2,4,8,11H2,(H,20,23)/t13-/m0/s1
InChIKeyDSIXHJMXKMIOFX-ZDUSSCGKSA-N
MW308.34 g/mol
LogP1.48
Rot. Bonds3

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide (PubChem CID 71655626) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide
PubChem CID71655626
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cnccc12
InChIInChI=1S/C17H16N4O2/c18-9-13-4-2-8-21(13)16(22)11-20-17(23)15-5-1-3-12-10-19-7-6-14(12)15/h1,3,5-7,10,13H,2,4,8,11H2,(H,20,23)/t13-/m0/s1
InChIKeyDSIXHJMXKMIOFX-ZDUSSCGKSA-N
XLogP1.48
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-N-(2-(2-Cyanopyrrolidine-1-yl)-2-oxoethyl)-6-fluoroquinoline-4-carboxamide
CID 71667229
N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide
CID 73099418
7-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 73356493
N-[2-[(2S)-2-[2-(cyclopropylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 156869962
N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 156869976
N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
CID 164611848
N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
CID 164620467
N-[2-[(2S)-2-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164623687
2-(2-Pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24772834
N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide
CID 164609580
N-[2-[(2S)-2-[2-[[2-(hexylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164610066
N-[2-[(2S)-2-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164617575

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide (CID 71655626) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cnccc12.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide?
The InChIKey is DSIXHJMXKMIOFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-9-13-4-2-8-21(13)16(22)11-20-17(23)15-5-1-3-12-10-19-7-6-14(12)15/h1,3,5-7,10,13H,2,4,8,11H2,(H,20,23)/t13-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide is sourced from PubChem (CID 71655626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).