7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one

C23H24ClN3O3S — CID 67014234

IUPAC7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one
SMILESCOC[C@H]1C(=O)N(Cc2ccc3cc[nH]c(=O)c3c2)CCN1CC=Cc1ccc(Cl)s1
InChIInChI=1S/C23H24ClN3O3S/c1-30-15-20-23(29)27(12-11-26(20)10-2-3-18-6-7-21(24)31-18)14-16-4-5-17-8-9-25-22(28)19(17)13-16/h2-9,13,20H,10-12,14-15H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyUSFYSIJFQKEUSC-FQEVSTJZSA-N
MW457.98 g/mol
LogP3.62
Rot. Bonds7

About 7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one

7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one (PubChem CID 67014234) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one
PubChem CID67014234
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one
SMILESCOC[C@H]1C(=O)N(Cc2ccc3cc[nH]c(=O)c3c2)CCN1CC=Cc1ccc(Cl)s1
InChIInChI=1S/C23H24ClN3O3S/c1-30-15-20-23(29)27(12-11-26(20)10-2-3-18-6-7-21(24)31-18)14-16-4-5-17-8-9-25-22(28)19(17)13-16/h2-9,13,20H,10-12,14-15H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyUSFYSIJFQKEUSC-FQEVSTJZSA-N
XLogP3.62
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one
CID 54333733
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one
CID 57129991
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one
CID 57025919
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)-1H-pyrazol-5-yl]methyl]-3-(methoxymethyl)piperazin-2-one
CID 87236594
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 54489009
(3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one
CID 91393990
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one
CID 69024936
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-3-ethylpiperazin-2-one
CID 69025389
(3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde
CID 174461107
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one (CID 67014234) is 7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one is COC[C@H]1C(=O)N(Cc2ccc3cc[nH]c(=O)c3c2)CCN1CC=Cc1ccc(Cl)s1.
What is the InChIKey of 7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one?
The InChIKey is USFYSIJFQKEUSC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-30-15-20-23(29)27(12-11-26(20)10-2-3-18-6-7-21(24)31-18)14-16-4-5-17-8-9-25-22(28)19(17)13-16/h2-9,13,20H,10-12,14-15H2,1H3,(H,25,28)/t20-/m0/s1.
What are the key properties of 7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one?
7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one has a molecular weight of 457.98 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 67014234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).