3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane

C23H29ClN4OS — CID 167689560

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane
SMILESC.CN1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1
InChIInChI=1S/C22H25ClN4OS.CH4/c1-26-8-10-27(11-9-26)14-21-18(23)13-20(29-21)19(28)5-3-15-2-4-17-16(12-15)6-7-25-22(17)24;/h2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,24,25);1H4
InChIKeyWSLVDRVMAOMNDN-UHFFFAOYSA-N
MW445.03 g/mol
LogP4.73
Rot. Bonds6

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane (PubChem CID 167689560) has the molecular formula C23H29ClN4OS and a molecular weight of 445.03 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane
PubChem CID167689560
Molecular FormulaC23H29ClN4OS
Molecular Weight445.03 g/mol
Exact Mass444.18
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane
SMILESC.CN1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1
InChIInChI=1S/C22H25ClN4OS.CH4/c1-26-8-10-27(11-9-26)14-21-18(23)13-20(29-21)19(28)5-3-15-2-4-17-16(12-15)6-7-25-22(17)24;/h2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,24,25);1H4
InChIKeyWSLVDRVMAOMNDN-UHFFFAOYSA-N
XLogP4.73
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167607479
3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167591627
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
CID 167611799
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one
CID 167534824
3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane
CID 167672468
1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one
CID 167571449
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane
CID 167652660
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
CID 167680257
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane
CID 167553538
3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one
CID 167554786
3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid
CID 167551916
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-2-carboxamide;methane
CID 167594433

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane (CID 167689560) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane is C.CN1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane?
The InChIKey is WSLVDRVMAOMNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS.CH4/c1-26-8-10-27(11-9-26)14-21-18(23)13-20(29-21)19(28)5-3-15-2-4-17-16(12-15)6-7-25-22(17)24;/h2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,24,25);1H4.
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane?
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane has a molecular weight of 445.03 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane is sourced from PubChem (CID 167689560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).