(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide

C19H23N3O3 — CID 94441031

IUPAC(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C19H23N3O3/c1-13(23)22-10-8-14-5-2-3-7-16(14)17(22)11-18(24)21-9-4-6-15(12-21)19(20)25/h2-3,5,7-8,10,15,17H,4,6,9,11-12H2,1H3,(H2,20,25)/t15-,17+/m0/s1
InChIKeyMNCNOCBJFRXZEB-DOTOQJQBSA-N
MW341.41 g/mol
LogP1.67
Rot. Bonds3

About (3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide

(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide (PubChem CID 94441031) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide
PubChem CID94441031
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C19H23N3O3/c1-13(23)22-10-8-14-5-2-3-7-16(14)17(22)11-18(24)21-9-4-6-15(12-21)19(20)25/h2-3,5,7-8,10,15,17H,4,6,9,11-12H2,1H3,(H2,20,25)/t15-,17+/m0/s1
InChIKeyMNCNOCBJFRXZEB-DOTOQJQBSA-N
XLogP1.67
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 95269578
N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride
CID 120578610
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22109935
(3S)-1-[2-(2-ethylphenyl)acetyl]piperidine-3-carboxamide
CID 172675194
2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212642
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 31483479
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 25435796
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 8963976
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 42924303
2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 111596114
(3R)-1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxamide
CID 94178599
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide
CID 94632794

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide (CID 94441031) is (3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide?
The InChIKey is MNCNOCBJFRXZEB-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13(23)22-10-8-14-5-2-3-7-16(14)17(22)11-18(24)21-9-4-6-15(12-21)19(20)25/h2-3,5,7-8,10,15,17H,4,6,9,11-12H2,1H3,(H2,20,25)/t15-,17+/m0/s1.
What are the key properties of (3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide?
(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 94441031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).