3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide

C124H118Cl5N17O10S5 — CID 167594475

About 3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide

3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide (PubChem CID 167594475) has the molecular formula C124H118Cl5N17O10S5 and a molecular weight of 2344.02 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide
• PubChem CID: 167594475
• Molecular Formula: C124H118Cl5N17O10S5
• Molecular Weight: 2344.02 g/mol
• Exact Mass: 2339.63
• IUPAC Name: 3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide
• SMILES: CN(CCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl)Cc1ccccc1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCC4CCN(Cc5ccccc5)CC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCc4cccnc4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCc4ccncc4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCc4cncnc4)s3)ccc12
• InChI: InChI=1S/C30H32ClN3O2S.C26H27ClN4O2S.2C23H20ClN3O2S.C22H19ClN4O2S/c31-26-17-28(27(35)9-7-21-6-8-25-24(16-21)10-13-33-30(25)32)37-29(26)20-36-19-23-11-14-34(15-12-23)18-22-4-2-1-3-5-22;1-31(16-18-5-3-2-4-6-18)11-12-33-17-24-22(27)14-23(34-24)26(32)30-15-19-7-8-21-20(13-19)9-10-29-25(21)28;24-19-12-21(30-22(19)14-29-13-16-5-8-26-9-6-16)20(28)4-2-15-1-3-18-17(11-15)7-10-27-23(18)25;24-19-11-21(30-22(19)14-29-13-16-2-1-8-26-12-16)20(28)6-4-15-3-5-18-17(10-15)7-9-27-23(18)25;23-18-8-20(30-21(18)12-29-11-15-9-25-13-26-10-15)19(28)4-2-14-1-3-17-16(7-14)5-6-27-22(17)24/h1-6,8,10,13,16-17,23H,7,9,11-12,14-15,18-20H2,(H2,32,33);2-10,13-14H,11-12,15-17H2,1H3,(H2,28,29)(H,30,32);1,3,5-12H,2,4,13-14H2,(H2,25,27);1-3,5,7-12H,4,6,13-14H2,(H2,25,27);1,3,5-10,13H,2,4,11-12H2,(H2,24,27)
• InChIKey: IWFCFXFHRRZZMF-UHFFFAOYSA-N
• XLogP: 27.66
• TPSA: 396.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2344.02
LogP ≤ 5	27.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide?

The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide (CID 167594475) is 3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide.

What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide?

The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide is CN(CCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl)Cc1ccccc1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCC4CCN(Cc5ccccc5)CC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCc4cccnc4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCc4ccncc4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCc4cncnc4)s3)ccc12.

What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide?

The InChIKey is IWFCFXFHRRZZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2S.C26H27ClN4O2S.2C23H20ClN3O2S.C22H19ClN4O2S/c31-26-17-28(27(35)9-7-21-6-8-25-24(16-21)10-13-33-30(25)32)37-29(26)20-36-19-23-11-14-34(15-12-23)18-22-4-2-1-3-5-22;1-31(16-18-5-3-2-4-6-18)11-12-33-17-24-22(27)14-23(34-24)26(32)30-15-19-7-8-21-20(13-19)9-10-29-25(21)28;24-19-12-21(30-22(19)14-29-13-16-5-8-26-9-6-16)20(28)4-2-15-1-3-18-17(11-15)7-10-27-23(18)25;24-19-11-21(30-22(19)14-29-13-16-2-1-8-26-12-16)20(28)6-4-15-3-5-18-17(10-15)7-9-27-23(18)25;23-18-8-20(30-21(18)12-29-11-15-9-25-13-26-10-15)19(28)4-2-14-1-3-17-16(7-14)5-6-27-22(17)24/h1-6,8,10,13,16-17,23H,7,9,11-12,14-15,18-20H2,(H2,32,33);2-10,13-14H,11-12,15-17H2,1H3,(H2,28,29)(H,30,32);1,3,5-12H,2,4,13-14H2,(H2,25,27);1-3,5,7-12H,4,6,13-14H2,(H2,25,27);1,3,5-10,13H,2,4,11-12H2,(H2,24,27).

What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide?

3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide has a molecular weight of 2344.02 g/mol, XLogP of 27.66, 44 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide is sourced from PubChem (CID 167594475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).