2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide

C93H109N25O7S3 — CID 161247764

IUPAC2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide
SMILESNC(N)=NC(CCC(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1cccs1.NC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)C1CCCC1.NC(N)=NCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.NC(N)=NCCC(C(=O)Nc1ccc2c(=O)[nH]ccc2c1)C1CCCCC1.NC(N)=NCCC(C(=O)Nc1ccc2cnccc2c1)c1ccsc1
InChIInChI=1S/C20H27N5O2.C19H25N5O.C18H19N5O2S.2C18H19N5OS/c21-20(22)24-11-9-17(13-4-2-1-3-5-13)19(27)25-15-6-7-16-14(12-15)8-10-23-18(16)26;20-19(21)24-17(13-3-1-2-4-13)7-8-18(25)23-16-6-5-15-12-22-10-9-14(15)11-16;19-18(20)23-14(15-2-1-9-26-15)5-6-16(24)22-12-3-4-13-11(10-12)7-8-21-17(13)25;19-18(20)22-7-4-16(14-5-8-25-11-14)17(24)23-15-2-1-13-10-21-6-3-12(13)9-15;19-18(20)22-10-15(14-4-6-25-11-14)8-17(24)23-16-2-1-13-9-21-5-3-12(13)7-16/h6-8,10,12-13,17H,1-5,9,11H2,(H,23,26)(H,25,27)(H4,21,22,24);5-6,9-13,17H,1-4,7-8H2,(H,23,25)(H4,20,21,24);1-4,7-10,14H,5-6H2,(H,21,25)(H,22,24)(H4,19,20,23);1-3,5-6,8-11,16H,4,7H2,(H,23,24)(H4,19,20,22);1-7,9,11,15H,8,10H2,(H,23,24)(H4,19,20,22)
InChIKeyVAWAMTKQIIVYCY-UHFFFAOYSA-N
MW1785.26 g/mol
LogP12.80
Rot. Bonds30

About 2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide

2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide (PubChem CID 161247764) has the molecular formula C93H109N25O7S3 and a molecular weight of 1785.26 g/mol. Its IUPAC name is 2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound Name2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide
PubChem CID161247764
Molecular FormulaC93H109N25O7S3
Molecular Weight1785.26 g/mol
Exact Mass1783.81
IUPAC Name2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide
SMILESNC(N)=NC(CCC(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1cccs1.NC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)C1CCCC1.NC(N)=NCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.NC(N)=NCCC(C(=O)Nc1ccc2c(=O)[nH]ccc2c1)C1CCCCC1.NC(N)=NCCC(C(=O)Nc1ccc2cnccc2c1)c1ccsc1
InChIInChI=1S/C20H27N5O2.C19H25N5O.C18H19N5O2S.2C18H19N5OS/c21-20(22)24-11-9-17(13-4-2-1-3-5-13)19(27)25-15-6-7-16-14(12-15)8-10-23-18(16)26;20-19(21)24-17(13-3-1-2-4-13)7-8-18(25)23-16-6-5-15-12-22-10-9-14(15)11-16;19-18(20)23-14(15-2-1-9-26-15)5-6-16(24)22-12-3-4-13-11(10-12)7-8-21-17(13)25;19-18(20)22-7-4-16(14-5-8-25-11-14)17(24)23-15-2-1-13-10-21-6-3-12(13)9-15;19-18(20)22-10-15(14-4-6-25-11-14)8-17(24)23-16-2-1-13-9-21-5-3-12(13)7-16/h6-8,10,12-13,17H,1-5,9,11H2,(H,23,26)(H,25,27)(H4,21,22,24);5-6,9-13,17H,1-4,7-8H2,(H,23,25)(H4,20,21,24);1-4,7-10,14H,5-6H2,(H,21,25)(H,22,24)(H4,19,20,23);1-3,5-6,8-11,16H,4,7H2,(H,23,24)(H4,19,20,22);1-7,9,11,15H,8,10H2,(H,23,24)(H4,19,20,22)
InChIKeyVAWAMTKQIIVYCY-UHFFFAOYSA-N
XLogP12.80
TPSA571.89 Ų
H-Bond Donors17
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001785.26
LogP ≤ 512.80
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide?
The IUPAC name of 2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide (CID 161247764) is 2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide.
What is the SMILES notation for 2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide?
The canonical SMILES for 2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide is NC(N)=NC(CCC(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1cccs1.NC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)C1CCCC1.NC(N)=NCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.NC(N)=NCCC(C(=O)Nc1ccc2c(=O)[nH]ccc2c1)C1CCCCC1.NC(N)=NCCC(C(=O)Nc1ccc2cnccc2c1)c1ccsc1.
What is the InChIKey of 2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide?
The InChIKey is VAWAMTKQIIVYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.C19H25N5O.C18H19N5O2S.2C18H19N5OS/c21-20(22)24-11-9-17(13-4-2-1-3-5-13)19(27)25-15-6-7-16-14(12-15)8-10-23-18(16)26;20-19(21)24-17(13-3-1-2-4-13)7-8-18(25)23-16-6-5-15-12-22-10-9-14(15)11-16;19-18(20)23-14(15-2-1-9-26-15)5-6-16(24)22-12-3-4-13-11(10-12)7-8-21-17(13)25;19-18(20)22-7-4-16(14-5-8-25-11-14)17(24)23-15-2-1-13-10-21-6-3-12(13)9-15;19-18(20)22-10-15(14-4-6-25-11-14)8-17(24)23-16-2-1-13-9-21-5-3-12(13)7-16/h6-8,10,12-13,17H,1-5,9,11H2,(H,23,26)(H,25,27)(H4,21,22,24);5-6,9-13,17H,1-4,7-8H2,(H,23,25)(H4,20,21,24);1-4,7-10,14H,5-6H2,(H,21,25)(H,22,24)(H4,19,20,23);1-3,5-6,8-11,16H,4,7H2,(H,23,24)(H4,19,20,22);1-7,9,11,15H,8,10H2,(H,23,24)(H4,19,20,22).
What are the key properties of 2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide?
2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide has a molecular weight of 1785.26 g/mol, XLogP of 12.80, 30 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 161247764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).