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

C29H35ClN4O2S — CID 167565047

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane
SMILESC.CN(C)CCOc1ccc(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1
InChIInChI=1S/C28H31ClN4O2S.CH4/c1-33(2)13-14-35-22-7-3-20(4-8-22)17-31-18-27-24(29)16-26(36-27)25(34)10-6-19-5-9-23-21(15-19)11-12-32-28(23)30;/h3-5,7-9,11-12,15-16,31H,6,10,13-14,17-18H2,1-2H3,(H2,30,32);1H4
InChIKeyFDYVQUNNWPKYKO-UHFFFAOYSA-N
MW539.15 g/mol
LogP6.21
Rot. Bonds12

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

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane (PubChem CID 167565047) has the molecular formula C29H35ClN4O2S and a molecular weight of 539.15 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane
PubChem CID167565047
Molecular FormulaC29H35ClN4O2S
Molecular Weight539.15 g/mol
Exact Mass538.22
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane
SMILESC.CN(C)CCOc1ccc(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1
InChIInChI=1S/C28H31ClN4O2S.CH4/c1-33(2)13-14-35-22-7-3-20(4-8-22)17-31-18-27-24(29)16-26(36-27)25(34)10-6-19-5-9-23-21(15-19)11-12-32-28(23)30;/h3-5,7-9,11-12,15-16,31H,6,10,13-14,17-18H2,1-2H3,(H2,30,32);1H4
InChIKeyFDYVQUNNWPKYKO-UHFFFAOYSA-N
XLogP6.21
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.15
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane (CID 167565047) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane is C.CN(C)CCOc1ccc(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane?
The InChIKey is FDYVQUNNWPKYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2S.CH4/c1-33(2)13-14-35-22-7-3-20(4-8-22)17-31-18-27-24(29)16-26(36-27)25(34)10-6-19-5-9-23-21(15-19)11-12-32-28(23)30;/h3-5,7-9,11-12,15-16,31H,6,10,13-14,17-18H2,1-2H3,(H2,30,32);1H4.
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane?
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane has a molecular weight of 539.15 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;methane is sourced from PubChem (CID 167565047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).