2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide

C71H73FN12O5S — CID 158775909

IUPAC2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide
SMILESCCNC(C(=O)Nc1ccc2ccncc2c1)c1cccs1.CN(C)[C@@H](C(=O)Nc1ccc2ccncc2c1)c1ccccc1.NC(CC1CCCCC1)C(=O)Nc1ccc2ccncc2c1.N[C@@H](C(=O)Nc1ccc2cc[nH]c(=O)c2c1)c1ccc(F)cc1
InChIInChI=1S/C19H19N3O.C18H23N3O.C17H14FN3O2.C17H17N3OS/c1-22(2)18(15-6-4-3-5-7-15)19(23)21-17-9-8-14-10-11-20-13-16(14)12-17;19-17(10-13-4-2-1-3-5-13)18(22)21-16-7-6-14-8-9-20-12-15(14)11-16;18-12-4-1-11(2-5-12)15(19)17(23)21-13-6-3-10-7-8-20-16(22)14(10)9-13;1-2-19-16(15-4-3-9-22-15)17(21)20-14-6-5-12-7-8-18-11-13(12)10-14/h3-13,18H,1-2H3,(H,21,23);6-9,11-13,17H,1-5,10,19H2,(H,21,22);1-9,15H,19H2,(H,20,22)(H,21,23);3-11,16,19H,2H2,1H3,(H,20,21)/t18-;;15-;/m1.1./s1
InChIKeyIQLULOMTPBQUTR-WLHXIAQRSA-N
MW1225.51 g/mol
LogP12.84
Rot. Bonds16

About 2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide

2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide (PubChem CID 158775909) has the molecular formula C71H73FN12O5S and a molecular weight of 1225.51 g/mol. Its IUPAC name is 2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide
PubChem CID158775909
Molecular FormulaC71H73FN12O5S
Molecular Weight1225.51 g/mol
Exact Mass1224.55
IUPAC Name2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide
SMILESCCNC(C(=O)Nc1ccc2ccncc2c1)c1cccs1.CN(C)[C@@H](C(=O)Nc1ccc2ccncc2c1)c1ccccc1.NC(CC1CCCCC1)C(=O)Nc1ccc2ccncc2c1.N[C@@H](C(=O)Nc1ccc2cc[nH]c(=O)c2c1)c1ccc(F)cc1
InChIInChI=1S/C19H19N3O.C18H23N3O.C17H14FN3O2.C17H17N3OS/c1-22(2)18(15-6-4-3-5-7-15)19(23)21-17-9-8-14-10-11-20-13-16(14)12-17;19-17(10-13-4-2-1-3-5-13)18(22)21-16-7-6-14-8-9-20-12-15(14)11-16;18-12-4-1-11(2-5-12)15(19)17(23)21-13-6-3-10-7-8-20-16(22)14(10)9-13;1-2-19-16(15-4-3-9-22-15)17(21)20-14-6-5-12-7-8-18-11-13(12)10-14/h3-13,18H,1-2H3,(H,21,23);6-9,11-13,17H,1-5,10,19H2,(H,21,22);1-9,15H,19H2,(H,20,22)(H,21,23);3-11,16,19H,2H2,1H3,(H,20,21)/t18-;;15-;/m1.1./s1
InChIKeyIQLULOMTPBQUTR-WLHXIAQRSA-N
XLogP12.84
TPSA255.24 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001225.51
LogP ≤ 512.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide?
The IUPAC name of 2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide (CID 158775909) is 2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide is CCNC(C(=O)Nc1ccc2ccncc2c1)c1cccs1.CN(C)[C@@H](C(=O)Nc1ccc2ccncc2c1)c1ccccc1.NC(CC1CCCCC1)C(=O)Nc1ccc2ccncc2c1.N[C@@H](C(=O)Nc1ccc2cc[nH]c(=O)c2c1)c1ccc(F)cc1.
What is the InChIKey of 2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide?
The InChIKey is IQLULOMTPBQUTR-WLHXIAQRSA-N. The full InChI is InChI=1S/C19H19N3O.C18H23N3O.C17H14FN3O2.C17H17N3OS/c1-22(2)18(15-6-4-3-5-7-15)19(23)21-17-9-8-14-10-11-20-13-16(14)12-17;19-17(10-13-4-2-1-3-5-13)18(22)21-16-7-6-14-8-9-20-12-15(14)11-16;18-12-4-1-11(2-5-12)15(19)17(23)21-13-6-3-10-7-8-20-16(22)14(10)9-13;1-2-19-16(15-4-3-9-22-15)17(21)20-14-6-5-12-7-8-18-11-13(12)10-14/h3-13,18H,1-2H3,(H,21,23);6-9,11-13,17H,1-5,10,19H2,(H,21,22);1-9,15H,19H2,(H,20,22)(H,21,23);3-11,16,19H,2H2,1H3,(H,20,21)/t18-;;15-;/m1.1./s1.
What are the key properties of 2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide?
2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide has a molecular weight of 1225.51 g/mol, XLogP of 12.84, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyclohexyl-N-isoquinolin-7-ylpropanamide;(2R)-2-amino-2-(4-fluorophenyl)-N-(1-oxo-2H-isoquinolin-7-yl)acetamide;(2R)-2-(dimethylamino)-N-isoquinolin-7-yl-2-phenylacetamide;2-(ethylamino)-N-isoquinolin-7-yl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 158775909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).