2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine

C97H113N21O7S3 — CID 159307001

IUPAC2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine
SMILESNC(N)=NC(CCC(=O)Cc1ccc2c(=O)[nH]ccc2c1)c1cccs1.NC(N)=NC(CCC(=O)Cc1ccc2cnccc2c1)C1CCCC1.NC(N)=NCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.NC(N)=NCCC(C(=O)Cc1ccc2c(=O)[nH]ccc2c1)C1CCCCC1.NC(N)=NCCC(C(=O)Cc1ccc2cnccc2c1)c1ccsc1
InChIInChI=1S/C21H28N4O2.C20H26N4O.C19H20N4O2S.C19H20N4OS.C18H19N5OS/c22-21(23)25-11-9-17(15-4-2-1-3-5-15)19(26)13-14-6-7-18-16(12-14)8-10-24-20(18)27;21-20(22)24-19(15-3-1-2-4-15)8-7-18(25)12-14-5-6-17-13-23-10-9-16(17)11-14;20-19(21)23-16(17-2-1-9-26-17)6-4-14(24)11-12-3-5-15-13(10-12)7-8-22-18(15)25;20-19(21)23-7-4-17(16-5-8-25-12-16)18(24)10-13-1-2-15-11-22-6-3-14(15)9-13;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/h6-8,10,12,15,17H,1-5,9,11,13H2,(H,24,27)(H4,22,23,25);5-6,9-11,13,15,19H,1-4,7-8,12H2,(H4,21,22,24);1-3,5,7-10,16H,4,6,11H2,(H,22,25)(H4,20,21,23);1-3,5-6,8-9,11-12,17H,4,7,10H2,(H4,20,21,23);1-7,9,11,15H,8,10H2,(H,23,24)(H4,19,20,22)
InChIKeyLCASYDWFCYUMFF-UHFFFAOYSA-N
MW1781.31 g/mol
LogP13.49
Rot. Bonds34

About 2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine

2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine (PubChem CID 159307001) has the molecular formula C97H113N21O7S3 and a molecular weight of 1781.31 g/mol. Its IUPAC name is 2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine.

Molecular Properties

Compound Name2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine
PubChem CID159307001
Molecular FormulaC97H113N21O7S3
Molecular Weight1781.31 g/mol
Exact Mass1779.83
IUPAC Name2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine
SMILESNC(N)=NC(CCC(=O)Cc1ccc2c(=O)[nH]ccc2c1)c1cccs1.NC(N)=NC(CCC(=O)Cc1ccc2cnccc2c1)C1CCCC1.NC(N)=NCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.NC(N)=NCCC(C(=O)Cc1ccc2c(=O)[nH]ccc2c1)C1CCCCC1.NC(N)=NCCC(C(=O)Cc1ccc2cnccc2c1)c1ccsc1
InChIInChI=1S/C21H28N4O2.C20H26N4O.C19H20N4O2S.C19H20N4OS.C18H19N5OS/c22-21(23)25-11-9-17(15-4-2-1-3-5-15)19(26)13-14-6-7-18-16(12-14)8-10-24-20(18)27;21-20(22)24-19(15-3-1-2-4-15)8-7-18(25)12-14-5-6-17-13-23-10-9-16(17)11-14;20-19(21)23-16(17-2-1-9-26-17)6-4-14(24)11-12-3-5-15-13(10-12)7-8-22-18(15)25;20-19(21)23-7-4-17(16-5-8-25-12-16)18(24)10-13-1-2-15-11-22-6-3-14(15)9-13;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/h6-8,10,12,15,17H,1-5,9,11,13H2,(H,24,27)(H4,22,23,25);5-6,9-11,13,15,19H,1-4,7-8,12H2,(H4,21,22,24);1-3,5,7-10,16H,4,6,11H2,(H,22,25)(H4,20,21,23);1-3,5-6,8-9,11-12,17H,4,7,10H2,(H4,20,21,23);1-7,9,11,15H,8,10H2,(H,23,24)(H4,19,20,22)
InChIKeyLCASYDWFCYUMFF-UHFFFAOYSA-N
XLogP13.49
TPSA523.77 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001781.31
LogP ≤ 513.49
H-Bond Donors ≤ 513
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-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine?
The IUPAC name of 2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine (CID 159307001) is 2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine.
What is the SMILES notation for 2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine?
The canonical SMILES for 2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine is NC(N)=NC(CCC(=O)Cc1ccc2c(=O)[nH]ccc2c1)c1cccs1.NC(N)=NC(CCC(=O)Cc1ccc2cnccc2c1)C1CCCC1.NC(N)=NCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.NC(N)=NCCC(C(=O)Cc1ccc2c(=O)[nH]ccc2c1)C1CCCCC1.NC(N)=NCCC(C(=O)Cc1ccc2cnccc2c1)c1ccsc1.
What is the InChIKey of 2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine?
The InChIKey is LCASYDWFCYUMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.C20H26N4O.C19H20N4O2S.C19H20N4OS.C18H19N5OS/c22-21(23)25-11-9-17(15-4-2-1-3-5-15)19(26)13-14-6-7-18-16(12-14)8-10-24-20(18)27;21-20(22)24-19(15-3-1-2-4-15)8-7-18(25)12-14-5-6-17-13-23-10-9-16(17)11-14;20-19(21)23-16(17-2-1-9-26-17)6-4-14(24)11-12-3-5-15-13(10-12)7-8-22-18(15)25;20-19(21)23-7-4-17(16-5-8-25-12-16)18(24)10-13-1-2-15-11-22-6-3-14(15)9-13;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/h6-8,10,12,15,17H,1-5,9,11,13H2,(H,24,27)(H4,22,23,25);5-6,9-11,13,15,19H,1-4,7-8,12H2,(H4,21,22,24);1-3,5,7-10,16H,4,6,11H2,(H,22,25)(H4,20,21,23);1-3,5-6,8-9,11-12,17H,4,7,10H2,(H4,20,21,23);1-7,9,11,15H,8,10H2,(H,23,24)(H4,19,20,22).
What are the key properties of 2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine?
2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine has a molecular weight of 1781.31 g/mol, XLogP of 13.49, 34 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)pentyl]guanidine;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine;2-[4-oxo-5-(1-oxo-2H-isoquinolin-6-yl)-1-thiophen-2-ylpentyl]guanidine is sourced from PubChem (CID 159307001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).