1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide

C134H130Cl5N19O5 — CID 159168878

IUPAC1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide
SMILESC=C(CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1)c1ccncc1.Nc1ncc2ccc(Cl)cc2c1-c1nc2ccc(C(=O)NCCCN3CCCCC3)cc2[nH]1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCCC2=NCCN2)cc1.[H]/N=C(/CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1)CC(=C)C.[H]/N=C(\C)CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C30H26ClN3O.C28H28ClN3O.C26H25ClN4O.C25H27ClN6O.C25H24ClN3O/c1-21(23-15-17-33-18-16-23)5-3-2-4-6-29(35)24-10-7-22(8-11-24)9-14-27-28-19-26(31)13-12-25(28)20-34-30(27)32;1-19(2)16-24(30)6-4-3-5-7-27(33)21-11-8-20(9-12-21)10-15-25-26-17-23(29)14-13-22(26)18-32-28(25)31;27-21-12-11-20-17-31-26(28)22(23(20)16-21)13-8-18-6-9-19(10-7-18)24(32)4-2-1-3-5-25-29-14-15-30-25;26-18-7-5-17-15-29-23(27)22(19(17)14-18)24-30-20-8-6-16(13-21(20)31-24)25(33)28-9-4-12-32-10-2-1-3-11-32;1-17(27)5-3-2-4-6-24(30)19-10-7-18(8-11-19)9-14-22-23-15-21(26)13-12-20(23)16-29-25(22)28/h7-8,10-13,15-20H,1-6H2,(H2,32,34);8-9,11-14,17-18,30H,1,3-7,16H2,2H3,(H2,31,32);6-7,9-12,16-17H,1-5,14-15H2,(H2,28,31)(H,29,30);5-8,13-15H,1-4,9-12H2,(H2,27,29)(H,28,33)(H,30,31);7-8,10-13,15-16,27H,2-6H2,1H3,(H2,28,29)/b;30-24-;;;27-17+
InChIKeyKLKVEOGCKIJVTB-DXLIGRENSA-N
MW2263.91 g/mol
LogP29.77
Rot. Bonds37

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide (PubChem CID 159168878) has the molecular formula C134H130Cl5N19O5 and a molecular weight of 2263.91 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide
PubChem CID159168878
Molecular FormulaC134H130Cl5N19O5
Molecular Weight2263.91 g/mol
Exact Mass2259.89
IUPAC Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide
SMILESC=C(CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1)c1ccncc1.Nc1ncc2ccc(Cl)cc2c1-c1nc2ccc(C(=O)NCCCN3CCCCC3)cc2[nH]1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCCC2=NCCN2)cc1.[H]/N=C(/CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1)CC(=C)C.[H]/N=C(\C)CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C30H26ClN3O.C28H28ClN3O.C26H25ClN4O.C25H27ClN6O.C25H24ClN3O/c1-21(23-15-17-33-18-16-23)5-3-2-4-6-29(35)24-10-7-22(8-11-24)9-14-27-28-19-26(31)13-12-25(28)20-34-30(27)32;1-19(2)16-24(30)6-4-3-5-7-27(33)21-11-8-20(9-12-21)10-15-25-26-17-23(29)14-13-22(26)18-32-28(25)31;27-21-12-11-20-17-31-26(28)22(23(20)16-21)13-8-18-6-9-19(10-7-18)24(32)4-2-1-3-5-25-29-14-15-30-25;26-18-7-5-17-15-29-23(27)22(19(17)14-18)24-30-20-8-6-16(13-21(20)31-24)25(33)28-9-4-12-32-10-2-1-3-11-32;1-17(27)5-3-2-4-6-24(30)19-10-7-18(8-11-19)9-14-22-23-15-21(26)13-12-20(23)16-29-25(22)28/h7-8,10-13,15-20H,1-6H2,(H2,32,34);8-9,11-14,17-18,30H,1,3-7,16H2,2H3,(H2,31,32);6-7,9-12,16-17H,1-5,14-15H2,(H2,28,31)(H,29,30);5-8,13-15H,1-4,9-12H2,(H2,27,29)(H,28,33)(H,30,31);7-8,10-13,15-16,27H,2-6H2,1H3,(H2,28,29)/b;30-24-;;;27-17+
InChIKeyKLKVEOGCKIJVTB-DXLIGRENSA-N
XLogP29.77
TPSA408.83 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002263.91
LogP ≤ 529.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide
CID 138724496
4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 138724568
3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile
CID 161483715
tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate
CID 134276863
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one
CID 159955526
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 134264280
4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 134277119
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide
CID 134264266
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol
CID 161267017
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
CID 138724695
2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
CID 138618137
2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 11538128

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide (CID 159168878) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide is C=C(CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1)c1ccncc1.Nc1ncc2ccc(Cl)cc2c1-c1nc2ccc(C(=O)NCCCN3CCCCC3)cc2[nH]1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCCC2=NCCN2)cc1.[H]/N=C(/CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1)CC(=C)C.[H]/N=C(\C)CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is KLKVEOGCKIJVTB-DXLIGRENSA-N. The full InChI is InChI=1S/C30H26ClN3O.C28H28ClN3O.C26H25ClN4O.C25H27ClN6O.C25H24ClN3O/c1-21(23-15-17-33-18-16-23)5-3-2-4-6-29(35)24-10-7-22(8-11-24)9-14-27-28-19-26(31)13-12-25(28)20-34-30(27)32;1-19(2)16-24(30)6-4-3-5-7-27(33)21-11-8-20(9-12-21)10-15-25-26-17-23(29)14-13-22(26)18-32-28(25)31;27-21-12-11-20-17-31-26(28)22(23(20)16-21)13-8-18-6-9-19(10-7-18)24(32)4-2-1-3-5-25-29-14-15-30-25;26-18-7-5-17-15-29-23(27)22(19(17)14-18)24-30-20-8-6-16(13-21(20)31-24)25(33)28-9-4-12-32-10-2-1-3-11-32;1-17(27)5-3-2-4-6-24(30)19-10-7-18(8-11-19)9-14-22-23-15-21(26)13-12-20(23)16-29-25(22)28/h7-8,10-13,15-20H,1-6H2,(H2,32,34);8-9,11-14,17-18,30H,1,3-7,16H2,2H3,(H2,31,32);6-7,9-12,16-17H,1-5,14-15H2,(H2,28,31)(H,29,30);5-8,13-15H,1-4,9-12H2,(H2,27,29)(H,28,33)(H,30,31);7-8,10-13,15-16,27H,2-6H2,1H3,(H2,28,29)/b;30-24-;;;27-17+.
What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide?
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 2263.91 g/mol, XLogP of 29.77, 37 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 159168878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).