4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride

C18H22ClN3O3 — CID 139667234

IUPAC4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride
SMILESCC1(C)C=C(N2CCN(CCO)CC2=O)c2cc(C#N)ccc2O1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-18(2)10-15(14-9-13(11-19)3-4-16(14)24-18)21-6-5-20(7-8-22)12-17(21)23;/h3-4,9-10,22H,5-8,12H2,1-2H3;1H
InChIKeyJGZVAOHPXWDPOK-UHFFFAOYSA-N
MW363.85 g/mol
LogP1.63
Rot. Bonds3

About 4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride

4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride (PubChem CID 139667234) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride
PubChem CID139667234
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride
SMILESCC1(C)C=C(N2CCN(CCO)CC2=O)c2cc(C#N)ccc2O1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-18(2)10-15(14-9-13(11-19)3-4-16(14)24-18)21-6-5-20(7-8-22)12-17(21)23;/h3-4,9-10,22H,5-8,12H2,1-2H3;1H
InChIKeyJGZVAOHPXWDPOK-UHFFFAOYSA-N
XLogP1.63
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride?
The IUPAC name of 4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride (CID 139667234) is 4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride?
The canonical SMILES for 4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride is CC1(C)C=C(N2CCN(CCO)CC2=O)c2cc(C#N)ccc2O1.Cl.
What is the InChIKey of 4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride?
The InChIKey is JGZVAOHPXWDPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.ClH/c1-18(2)10-15(14-9-13(11-19)3-4-16(14)24-18)21-6-5-20(7-8-22)12-17(21)23;/h3-4,9-10,22H,5-8,12H2,1-2H3;1H.
What are the key properties of 4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride?
4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride has a molecular weight of 363.85 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride is sourced from PubChem (CID 139667234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).