3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide

C95H94Cl4N20O8S — CID 167609089

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide
SMILESNc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCCN3CCS(=O)(=O)CC3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCCOc3ccccc3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCCn3ccnc3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)cnc3NCCCOc3ccccc3)ccc12
InChIInChI=1S/C25H24ClN5O2.C25H23ClN4O2.C23H26ClN5O3S.C22H21ClN6O/c26-19-14-22(24(30-16-19)29-10-4-12-33-20-5-2-1-3-6-20)25(32)31-15-17-7-8-21-18(13-17)9-11-28-23(21)27;26-19-15-22(25(30-16-19)29-12-13-32-20-4-2-1-3-5-20)23(31)9-7-17-6-8-21-18(14-17)10-11-28-24(21)27;24-18-14-20(23(28-15-18)27-7-8-29-9-11-33(31,32)12-10-29)21(30)4-2-16-1-3-19-17(13-16)5-6-26-22(19)25;23-17-12-19(22(28-13-17)27-8-10-29-9-7-25-14-29)20(30)4-2-15-1-3-18-16(11-15)5-6-26-21(18)24/h1-3,5-9,11,13-14,16H,4,10,12,15H2,(H2,27,28)(H,29,30)(H,31,32);1-6,8,10-11,14-16H,7,9,12-13H2,(H2,27,28)(H,29,30);1,3,5-6,13-15H,2,4,7-12H2,(H2,25,26)(H,27,28);1,3,5-7,9,11-14H,2,4,8,10H2,(H2,24,26)(H,27,28)
InChIKeyKUDOQPAJIKKXMC-UHFFFAOYSA-N
MW1817.81 g/mol
LogP16.66
Rot. Bonds34

About 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide (PubChem CID 167609089) has the molecular formula C95H94Cl4N20O8S and a molecular weight of 1817.81 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide
PubChem CID167609089
Molecular FormulaC95H94Cl4N20O8S
Molecular Weight1817.81 g/mol
Exact Mass1814.60
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide
SMILESNc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCCN3CCS(=O)(=O)CC3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCCOc3ccccc3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCCn3ccnc3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)cnc3NCCCOc3ccccc3)ccc12
InChIInChI=1S/C25H24ClN5O2.C25H23ClN4O2.C23H26ClN5O3S.C22H21ClN6O/c26-19-14-22(24(30-16-19)29-10-4-12-33-20-5-2-1-3-6-20)25(32)31-15-17-7-8-21-18(13-17)9-11-28-23(21)27;26-19-15-22(25(30-16-19)29-12-13-32-20-4-2-1-3-5-20)23(31)9-7-17-6-8-21-18(14-17)10-11-28-24(21)27;24-18-14-20(23(28-15-18)27-7-8-29-9-11-33(31,32)12-10-29)21(30)4-2-16-1-3-19-17(13-16)5-6-26-22(19)25;23-17-12-19(22(28-13-17)27-8-10-29-9-7-25-14-29)20(30)4-2-15-1-3-18-16(11-15)5-6-26-21(18)24/h1-3,5-9,11,13-14,16H,4,10,12,15H2,(H2,27,28)(H,29,30)(H,31,32);1-6,8,10-11,14-16H,7,9,12-13H2,(H2,27,28)(H,29,30);1,3,5-6,13-15H,2,4,7-12H2,(H2,25,26)(H,27,28);1,3,5-7,9,11-14H,2,4,8,10H2,(H2,24,26)(H,27,28)
InChIKeyKUDOQPAJIKKXMC-UHFFFAOYSA-N
XLogP16.66
TPSA409.29 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001817.81
LogP ≤ 516.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide (CID 167609089) is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide is Nc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCCN3CCS(=O)(=O)CC3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCCOc3ccccc3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCCn3ccnc3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)cnc3NCCCOc3ccccc3)ccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide?
The InChIKey is KUDOQPAJIKKXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2.C25H23ClN4O2.C23H26ClN5O3S.C22H21ClN6O/c26-19-14-22(24(30-16-19)29-10-4-12-33-20-5-2-1-3-6-20)25(32)31-15-17-7-8-21-18(13-17)9-11-28-23(21)27;26-19-15-22(25(30-16-19)29-12-13-32-20-4-2-1-3-5-20)23(31)9-7-17-6-8-21-18(14-17)10-11-28-24(21)27;24-18-14-20(23(28-15-18)27-7-8-29-9-11-33(31,32)12-10-29)21(30)4-2-16-1-3-19-17(13-16)5-6-26-22(19)25;23-17-12-19(22(28-13-17)27-8-10-29-9-7-25-14-29)20(30)4-2-15-1-3-18-16(11-15)5-6-26-21(18)24/h1-3,5-9,11,13-14,16H,4,10,12,15H2,(H2,27,28)(H,29,30)(H,31,32);1-6,8,10-11,14-16H,7,9,12-13H2,(H2,27,28)(H,29,30);1,3,5-6,13-15H,2,4,7-12H2,(H2,25,26)(H,27,28);1,3,5-7,9,11-14H,2,4,8,10H2,(H2,24,26)(H,27,28).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide?
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide has a molecular weight of 1817.81 g/mol, XLogP of 16.66, 34 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide is sourced from PubChem (CID 167609089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).