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

C22H23ClN4O4S — CID 54466603

IUPAC(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
SMILESCOC[C@H]1C(=O)N(Cc2ccc3c(N)nccc3c2)CCN1C(=O)COc1ccc(Cl)s1
InChIInChI=1S/C22H23ClN4O4S/c1-30-12-17-22(29)26(11-14-2-3-16-15(10-14)6-7-25-21(16)24)8-9-27(17)19(28)13-31-20-5-4-18(23)32-20/h2-7,10,17H,8-9,11-13H2,1H3,(H2,24,25)/t17-/m0/s1
InChIKeyXFIAZOWJEYRZFE-KRWDZBQOSA-N
MW474.97 g/mol
LogP2.80
Rot. Bonds7

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

(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one (PubChem CID 54466603) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
PubChem CID54466603
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
SMILESCOC[C@H]1C(=O)N(Cc2ccc3c(N)nccc3c2)CCN1C(=O)COc1ccc(Cl)s1
InChIInChI=1S/C22H23ClN4O4S/c1-30-12-17-22(29)26(11-14-2-3-16-15(10-14)6-7-25-21(16)24)8-9-27(17)19(28)13-31-20-5-4-18(23)32-20/h2-7,10,17H,8-9,11-13H2,1H3,(H2,24,25)/t17-/m0/s1
InChIKeyXFIAZOWJEYRZFE-KRWDZBQOSA-N
XLogP2.80
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one (CID 54466603) is (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one is COC[C@H]1C(=O)N(Cc2ccc3c(N)nccc3c2)CCN1C(=O)COc1ccc(Cl)s1.
What is the InChIKey of (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one?
The InChIKey is XFIAZOWJEYRZFE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-30-12-17-22(29)26(11-14-2-3-16-15(10-14)6-7-25-21(16)24)8-9-27(17)19(28)13-31-20-5-4-18(23)32-20/h2-7,10,17H,8-9,11-13H2,1H3,(H2,24,25)/t17-/m0/s1.
What are the key properties of (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one?
(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one has a molecular weight of 474.97 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one is sourced from PubChem (CID 54466603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).