(3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile

C19H21N3O4 — CID 97277143

IUPAC(3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CC(=O)N3CCC[C@H](C#N)C3)ccc2c1OC
InChIInChI=1S/C19H21N3O4/c1-25-16-6-5-15-14(18(16)26-2)7-9-22(19(15)24)12-17(23)21-8-3-4-13(10-20)11-21/h5-7,9,13H,3-4,8,11-12H2,1-2H3/t13-/m1/s1
InChIKeyOWUIJNOTDPLJFZ-CYBMUJFWSA-N
MW355.39 g/mol
LogP1.78
Rot. Bonds4

About (3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile

(3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile (PubChem CID 97277143) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile
PubChem CID97277143
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CC(=O)N3CCC[C@H](C#N)C3)ccc2c1OC
InChIInChI=1S/C19H21N3O4/c1-25-16-6-5-15-14(18(16)26-2)7-9-22(19(15)24)12-17(23)21-8-3-4-13(10-20)11-21/h5-7,9,13H,3-4,8,11-12H2,1-2H3/t13-/m1/s1
InChIKeyOWUIJNOTDPLJFZ-CYBMUJFWSA-N
XLogP1.78
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]-5,6-dimethoxyisoquinolin-1-one
CID 97270516
2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-methyl-N-[[(2S)-oxan-2-yl]methyl]acetamide
CID 97281790
(3S)-1-[2-(4-phenylpiperidin-1-yl)acetyl]piperidine-3-carbonitrile
CID 97191607
(3R)-3-cyano-N-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 126452602
3-methoxy-1-[2-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 97283001
(3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile
CID 96560503
3-methoxy-1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]pyridin-2-one
CID 72865730
2-[[(2S)-1,4-dioxan-2-yl]methyl]-5,6-dimethoxyisoquinolin-1-one
CID 97187821
2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one
CID 72842734
(3S)-N,N-diethyl-1-[2-(5-oxo-1,6-naphthyridin-6-yl)acetyl]piperidine-3-carboxamide
CID 97285326
ethyl (3R)-1-[2-(4-oxothieno[3,2-c]pyridin-5-yl)acetyl]piperidine-3-carboxylate
CID 124616460
[3-(aminomethyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride
CID 119464967

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile?
The IUPAC name of (3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile (CID 97277143) is (3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile is COc1ccc2c(=O)n(CC(=O)N3CCC[C@H](C#N)C3)ccc2c1OC.
What is the InChIKey of (3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile?
The InChIKey is OWUIJNOTDPLJFZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-25-16-6-5-15-14(18(16)26-2)7-9-22(19(15)24)12-17(23)21-8-3-4-13(10-20)11-21/h5-7,9,13H,3-4,8,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of (3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile?
(3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile has a molecular weight of 355.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile is sourced from PubChem (CID 97277143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).