(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one

C23H25ClN4O2S — CID 54333733

IUPAC(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one
SMILESCOC[C@H]1C(=O)N(Cc2ccc3c(N)nccc3c2)CCN1CC=Cc1ccc(Cl)s1
InChIInChI=1S/C23H25ClN4O2S/c1-30-15-20-23(29)28(12-11-27(20)10-2-3-18-5-7-21(24)31-18)14-16-4-6-19-17(13-16)8-9-26-22(19)25/h2-9,13,20H,10-12,14-15H2,1H3,(H2,25,26)/t20-/m0/s1
InChIKeyTTZBQMACQLXWPT-FQEVSTJZSA-N
MW457.00 g/mol
LogP3.90
Rot. Bonds7

About (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one

(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one (PubChem CID 54333733) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one
PubChem CID54333733
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one
SMILESCOC[C@H]1C(=O)N(Cc2ccc3c(N)nccc3c2)CCN1CC=Cc1ccc(Cl)s1
InChIInChI=1S/C23H25ClN4O2S/c1-30-15-20-23(29)28(12-11-27(20)10-2-3-18-5-7-21(24)31-18)14-16-4-6-19-17(13-16)8-9-26-22(19)25/h2-9,13,20H,10-12,14-15H2,1H3,(H2,25,26)/t20-/m0/s1
InChIKeyTTZBQMACQLXWPT-FQEVSTJZSA-N
XLogP3.90
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one
CID 67014234
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
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
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)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 54489009
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
(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-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-6-methyl-3-propylpiperazin-2-one
CID 67015075
2-[(2S)-4-[(4-aminoquinazolin-7-yl)methyl]-1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 139944792

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one (CID 54333733) is (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one is COC[C@H]1C(=O)N(Cc2ccc3c(N)nccc3c2)CCN1CC=Cc1ccc(Cl)s1.
What is the InChIKey of (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one?
The InChIKey is TTZBQMACQLXWPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-30-15-20-23(29)28(12-11-27(20)10-2-3-18-5-7-21(24)31-18)14-16-4-6-19-17(13-16)8-9-26-22(19)25/h2-9,13,20H,10-12,14-15H2,1H3,(H2,25,26)/t20-/m0/s1.
What are the key properties of (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one?
(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one has a molecular weight of 457.00 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one is sourced from PubChem (CID 54333733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).