3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide

C101H121Cl4N23O5 — CID 167534823

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
SMILESCC(C)N1CCN(CCCNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CN(C)CCCNc1ncc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.CN(C)CCOc1ccc(CNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.CN1CCN(CCCNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1
InChIInChI=1S/C28H30ClN5O2.C27H35ClN6O.C25H31ClN6O.C21H25ClN6O/c1-34(2)13-14-36-23-7-3-20(4-8-23)17-32-28-25(29)16-22(18-33-28)26(35)10-6-19-5-9-24-21(15-19)11-12-31-27(24)30;1-19(2)34-14-12-33(13-15-34)11-3-9-31-27-24(28)17-22(18-32-27)25(35)7-5-20-4-6-23-21(16-20)8-10-30-26(23)29;1-31-11-13-32(14-12-31)10-2-8-29-25-22(26)16-20(17-30-25)23(33)6-4-18-3-5-21-19(15-18)7-9-28-24(21)27;1-28(2)9-3-7-25-20-18(22)11-16(13-26-20)21(29)27-12-14-4-5-17-15(10-14)6-8-24-19(17)23/h3-5,7-9,11-12,15-16,18H,6,10,13-14,17H2,1-2H3,(H2,30,31)(H,32,33);4,6,8,10,16-19H,3,5,7,9,11-15H2,1-2H3,(H2,29,30)(H,31,32);3,5,7,9,15-17H,2,4,6,8,10-14H2,1H3,(H2,27,28)(H,29,30);4-6,8,10-11,13H,3,7,9,12H2,1-2H3,(H2,23,24)(H,25,26)(H,27,29)
InChIKeyAKWQAQZKWYKSAG-UHFFFAOYSA-N
MW1879.05 g/mol
LogP16.63
Rot. Bonds38

About 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide (PubChem CID 167534823) has the molecular formula C101H121Cl4N23O5 and a molecular weight of 1879.05 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
PubChem CID167534823
Molecular FormulaC101H121Cl4N23O5
Molecular Weight1879.05 g/mol
Exact Mass1875.87
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
SMILESCC(C)N1CCN(CCCNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CN(C)CCCNc1ncc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.CN(C)CCOc1ccc(CNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.CN1CCN(CCCNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1
InChIInChI=1S/C28H30ClN5O2.C27H35ClN6O.C25H31ClN6O.C21H25ClN6O/c1-34(2)13-14-36-23-7-3-20(4-8-23)17-32-28-25(29)16-22(18-33-28)26(35)10-6-19-5-9-24-21(15-19)11-12-31-27(24)30;1-19(2)34-14-12-33(13-15-34)11-3-9-31-27-24(28)17-22(18-32-27)25(35)7-5-20-4-6-23-21(16-20)8-10-30-26(23)29;1-31-11-13-32(14-12-31)10-2-8-29-25-22(26)16-20(17-30-25)23(33)6-4-18-3-5-21-19(15-18)7-9-28-24(21)27;1-28(2)9-3-7-25-20-18(22)11-16(13-26-20)21(29)27-12-14-4-5-17-15(10-14)6-8-24-19(17)23/h3-5,7-9,11-12,15-16,18H,6,10,13-14,17H2,1-2H3,(H2,30,31)(H,32,33);4,6,8,10,16-19H,3,5,7,9,11-15H2,1-2H3,(H2,29,30)(H,31,32);3,5,7,9,15-17H,2,4,6,8,10-14H2,1H3,(H2,27,28)(H,29,30);4-6,8,10-11,13H,3,7,9,12H2,1-2H3,(H2,23,24)(H,25,26)(H,27,29)
InChIKeyAKWQAQZKWYKSAG-UHFFFAOYSA-N
XLogP16.63
TPSA364.30 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001879.05
LogP ≤ 516.63
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-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]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-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide (CID 167534823) is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide is CC(C)N1CCN(CCCNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CN(C)CCCNc1ncc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.CN(C)CCOc1ccc(CNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.CN1CCN(CCCNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide?
The InChIKey is AKWQAQZKWYKSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2.C27H35ClN6O.C25H31ClN6O.C21H25ClN6O/c1-34(2)13-14-36-23-7-3-20(4-8-23)17-32-28-25(29)16-22(18-33-28)26(35)10-6-19-5-9-24-21(15-19)11-12-31-27(24)30;1-19(2)34-14-12-33(13-15-34)11-3-9-31-27-24(28)17-22(18-32-27)25(35)7-5-20-4-6-23-21(16-20)8-10-30-26(23)29;1-31-11-13-32(14-12-31)10-2-8-29-25-22(26)16-20(17-30-25)23(33)6-4-18-3-5-21-19(15-18)7-9-28-24(21)27;1-28(2)9-3-7-25-20-18(22)11-16(13-26-20)21(29)27-12-14-4-5-17-15(10-14)6-8-24-19(17)23/h3-5,7-9,11-12,15-16,18H,6,10,13-14,17H2,1-2H3,(H2,30,31)(H,32,33);4,6,8,10,16-19H,3,5,7,9,11-15H2,1-2H3,(H2,29,30)(H,31,32);3,5,7,9,15-17H,2,4,6,8,10-14H2,1H3,(H2,27,28)(H,29,30);4-6,8,10-11,13H,3,7,9,12H2,1-2H3,(H2,23,24)(H,25,26)(H,27,29).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide?
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide has a molecular weight of 1879.05 g/mol, XLogP of 16.63, 38 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-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide is sourced from PubChem (CID 167534823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).