3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane

C26H25ClN4OS — CID 167672468

IUPAC3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane
SMILESC.N#Cc1cccc(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)c1
InChIInChI=1S/C25H21ClN4OS.CH4/c26-21-12-23(32-24(21)15-29-14-18-3-1-2-17(10-18)13-27)22(31)7-5-16-4-6-20-19(11-16)8-9-30-25(20)28;/h1-4,6,8-12,29H,5,7,14-15H2,(H2,28,30);1H4
InChIKeyUIAOJJSQORBEEZ-UHFFFAOYSA-N
MW477.03 g/mol
LogP6.14
Rot. Bonds8

About 3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane

3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane (PubChem CID 167672468) has the molecular formula C26H25ClN4OS and a molecular weight of 477.03 g/mol. Its IUPAC name is 3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane.

Molecular Properties

Compound Name3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane
PubChem CID167672468
Molecular FormulaC26H25ClN4OS
Molecular Weight477.03 g/mol
Exact Mass476.14
IUPAC Name3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane
SMILESC.N#Cc1cccc(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)c1
InChIInChI=1S/C25H21ClN4OS.CH4/c26-21-12-23(32-24(21)15-29-14-18-3-1-2-17(10-18)13-27)22(31)7-5-16-4-6-20-19(11-16)8-9-30-25(20)28;/h1-4,6,8-12,29H,5,7,14-15H2,(H2,28,30);1H4
InChIKeyUIAOJJSQORBEEZ-UHFFFAOYSA-N
XLogP6.14
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane
CID 167553538
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(3-cyclopentyl-2-oxopropyl)amino]methyl]thiophene-2-carboxamide;methane
CID 167693702
6-[(benzylamino)methyl]isoquinolin-1-amine
CID 53322817
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide
CID 165154183
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane
CID 167601751
N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide
CID 167585958
6-(methylaminomethyl)isoquinolin-1-amine
CID 139340899
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
4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
3-(3-cyanophenyl)-N-(1H-imidazol-2-yl)propanamide
CID 70138927
methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370605
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane?
The IUPAC name of 3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane (CID 167672468) is 3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane.
What is the SMILES notation for 3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane?
The canonical SMILES for 3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane is C.N#Cc1cccc(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)c1.
What is the InChIKey of 3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane?
The InChIKey is UIAOJJSQORBEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4OS.CH4/c26-21-12-23(32-24(21)15-29-14-18-3-1-2-17(10-18)13-27)22(31)7-5-16-4-6-20-19(11-16)8-9-30-25(20)28;/h1-4,6,8-12,29H,5,7,14-15H2,(H2,28,30);1H4.
What are the key properties of 3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane?
3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane has a molecular weight of 477.03 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane is sourced from PubChem (CID 167672468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).