3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide

C100H81Cl6N21O8 — CID 167584522

IUPAC3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide
SMILESCn1cnc2cc(Oc3ncc(Cl)cc3C(=O)NCc3ccc4c(N)nccc4c3)ccc21.Nc1nccc2cc(CCC(=O)c3cnc(Cl)c(Cl)c3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)cnc3Oc3ccc(N4CCCC4=O)cc3)ccc12.Nc1nccc2cc(CNC(=O)c3cccc(Cl)c3)ccc12.Nc1nccc2cc(CNC(=O)c3cncc(Cl)c3)ccc12
InChIInChI=1S/C26H22ClN5O3.C24H19ClN6O2.C17H13Cl2N3O.C17H14ClN3O.C16H13ClN4O/c27-18-13-22(25(34)30-14-16-3-8-21-17(12-16)9-10-29-24(21)28)26(31-15-18)35-20-6-4-19(5-7-20)32-11-1-2-23(32)33;1-31-13-30-20-10-17(3-5-21(20)31)33-24-19(9-16(25)12-29-24)23(32)28-11-14-2-4-18-15(8-14)6-7-27-22(18)26;18-14-8-12(9-22-16(14)19)15(23)4-2-10-1-3-13-11(7-10)5-6-21-17(13)20;18-14-3-1-2-13(9-14)17(22)21-10-11-4-5-15-12(8-11)6-7-20-16(15)19;17-13-6-12(8-19-9-13)16(22)21-7-10-1-2-14-11(5-10)3-4-20-15(14)18/h3-10,12-13,15H,1-2,11,14H2,(H2,28,29)(H,30,34);2-10,12-13H,11H2,1H3,(H2,26,27)(H,28,32);1,3,5-9H,2,4H2,(H2,20,21);1-9H,10H2,(H2,19,20)(H,21,22);1-6,8-9H,7H2,(H2,18,20)(H,21,22)
InChIKeyHPPAFCBSLBYKCN-UHFFFAOYSA-N
MW1917.60 g/mol
LogP19.72
Rot. Bonds21

About 3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide

3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide (PubChem CID 167584522) has the molecular formula C100H81Cl6N21O8 and a molecular weight of 1917.60 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide
PubChem CID167584522
Molecular FormulaC100H81Cl6N21O8
Molecular Weight1917.60 g/mol
Exact Mass1913.47
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide
SMILESCn1cnc2cc(Oc3ncc(Cl)cc3C(=O)NCc3ccc4c(N)nccc4c3)ccc21.Nc1nccc2cc(CCC(=O)c3cnc(Cl)c(Cl)c3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)cnc3Oc3ccc(N4CCCC4=O)cc3)ccc12.Nc1nccc2cc(CNC(=O)c3cccc(Cl)c3)ccc12.Nc1nccc2cc(CNC(=O)c3cncc(Cl)c3)ccc12
InChIInChI=1S/C26H22ClN5O3.C24H19ClN6O2.C17H13Cl2N3O.C17H14ClN3O.C16H13ClN4O/c27-18-13-22(25(34)30-14-16-3-8-21-17(12-16)9-10-29-24(21)28)26(31-15-18)35-20-6-4-19(5-7-20)32-11-1-2-23(32)33;1-31-13-30-20-10-17(3-5-21(20)31)33-24-19(9-16(25)12-29-24)23(32)28-11-14-2-4-18-15(8-14)6-7-27-22(18)26;18-14-8-12(9-22-16(14)19)15(23)4-2-10-1-3-13-11(7-10)5-6-21-17(13)20;18-14-3-1-2-13(9-14)17(22)21-10-11-4-5-15-12(8-11)6-7-20-16(15)19;17-13-6-12(8-19-9-13)16(22)21-7-10-1-2-14-11(5-10)3-4-20-15(14)18/h3-10,12-13,15H,1-2,11,14H2,(H2,28,29)(H,30,34);2-10,12-13H,11H2,1H3,(H2,26,27)(H,28,32);1,3,5-9H,2,4H2,(H2,20,21);1-9H,10H2,(H2,19,20)(H,21,22);1-6,8-9H,7H2,(H2,18,20)(H,21,22)
InChIKeyHPPAFCBSLBYKCN-UHFFFAOYSA-N
XLogP19.72
TPSA436.17 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001917.60
LogP ≤ 519.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide (CID 167584522) is 3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide is Cn1cnc2cc(Oc3ncc(Cl)cc3C(=O)NCc3ccc4c(N)nccc4c3)ccc21.Nc1nccc2cc(CCC(=O)c3cnc(Cl)c(Cl)c3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)cnc3Oc3ccc(N4CCCC4=O)cc3)ccc12.Nc1nccc2cc(CNC(=O)c3cccc(Cl)c3)ccc12.Nc1nccc2cc(CNC(=O)c3cncc(Cl)c3)ccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide?
The InChIKey is HPPAFCBSLBYKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3.C24H19ClN6O2.C17H13Cl2N3O.C17H14ClN3O.C16H13ClN4O/c27-18-13-22(25(34)30-14-16-3-8-21-17(12-16)9-10-29-24(21)28)26(31-15-18)35-20-6-4-19(5-7-20)32-11-1-2-23(32)33;1-31-13-30-20-10-17(3-5-21(20)31)33-24-19(9-16(25)12-29-24)23(32)28-11-14-2-4-18-15(8-14)6-7-27-22(18)26;18-14-8-12(9-22-16(14)19)15(23)4-2-10-1-3-13-11(7-10)5-6-21-17(13)20;18-14-3-1-2-13(9-14)17(22)21-10-11-4-5-15-12(8-11)6-7-20-16(15)19;17-13-6-12(8-19-9-13)16(22)21-7-10-1-2-14-11(5-10)3-4-20-15(14)18/h3-10,12-13,15H,1-2,11,14H2,(H2,28,29)(H,30,34);2-10,12-13H,11H2,1H3,(H2,26,27)(H,28,32);1,3,5-9H,2,4H2,(H2,20,21);1-9H,10H2,(H2,19,20)(H,21,22);1-6,8-9H,7H2,(H2,18,20)(H,21,22).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide?
3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide has a molecular weight of 1917.60 g/mol, XLogP of 19.72, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-3-chlorobenzamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(1-methylbenzimidazol-5-yl)oxypyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]pyridine-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloropyridine-3-carboxamide is sourced from PubChem (CID 167584522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).