3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide

C138H141Cl5N24O9S — CID 167633659

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide
SMILESCN(C)CCCOc1cccc(CCc2ncc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1.CN1CCN(c2ccccc2CNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.COc1ccc(CNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.CS(=O)(=O)c1cccc(CNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)c1.Nc1nccc2cc(CCC(=O)c3cnc(NCC4CCN(Cc5ccccc5)CC4)c(Cl)c3)ccc12
InChIInChI=1S/C30H32ClN5O.C29H31ClN6O.C29H32ClN5O2.C25H23ClN4O3S.C25H23ClN4O2/c31-27-17-25(28(37)9-7-21-6-8-26-24(16-21)10-13-33-29(26)32)19-35-30(27)34-18-22-11-14-36(15-12-22)20-23-4-2-1-3-5-23;1-35-12-14-36(15-13-35)26-5-3-2-4-22(26)18-33-29-25(30)17-23(19-34-29)27(37)9-7-20-6-8-24-21(16-20)10-11-32-28(24)31;1-35(2)13-4-14-37-24-6-3-5-20(16-24)8-10-27-26(30)17-23(19-33-27)29(36)34-18-21-7-9-25-22(15-21)11-12-32-28(25)31;1-34(32,33)20-4-2-3-17(12-20)14-29-25-22(26)13-19(15-30-25)23(31)8-6-16-5-7-21-18(11-16)9-10-28-24(21)27;1-32-20-6-2-17(3-7-20)14-29-25-22(26)13-19(15-30-25)23(31)9-5-16-4-8-21-18(12-16)10-11-28-24(21)27/h1-6,8,10,13,16-17,19,22H,7,9,11-12,14-15,18,20H2,(H2,32,33)(H,34,35);2-6,8,10-11,16-17,19H,7,9,12-15,18H2,1H3,(H2,31,32)(H,33,34);3,5-7,9,11-12,15-17,19H,4,8,10,13-14,18H2,1-2H3,(H2,31,32)(H,34,36);2-5,7,9-13,15H,6,8,14H2,1H3,(H2,27,28)(H,29,30);2-4,6-8,10-13,15H,5,9,14H2,1H3,(H2,27,28)(H,29,30)
InChIKeyODXMFZBNYAQIQX-UHFFFAOYSA-N
MW2489.14 g/mol
LogP25.96
Rot. Bonds44

About 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide

3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 167633659) has the molecular formula C138H141Cl5N24O9S and a molecular weight of 2489.14 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide
PubChem CID167633659
Molecular FormulaC138H141Cl5N24O9S
Molecular Weight2489.14 g/mol
Exact Mass2484.95
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide
SMILESCN(C)CCCOc1cccc(CCc2ncc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1.CN1CCN(c2ccccc2CNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.COc1ccc(CNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.CS(=O)(=O)c1cccc(CNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)c1.Nc1nccc2cc(CCC(=O)c3cnc(NCC4CCN(Cc5ccccc5)CC4)c(Cl)c3)ccc12
InChIInChI=1S/C30H32ClN5O.C29H31ClN6O.C29H32ClN5O2.C25H23ClN4O3S.C25H23ClN4O2/c31-27-17-25(28(37)9-7-21-6-8-26-24(16-21)10-13-33-29(26)32)19-35-30(27)34-18-22-11-14-36(15-12-22)20-23-4-2-1-3-5-23;1-35-12-14-36(15-13-35)26-5-3-2-4-22(26)18-33-29-25(30)17-23(19-34-29)27(37)9-7-20-6-8-24-21(16-20)10-11-32-28(24)31;1-35(2)13-4-14-37-24-6-3-5-20(16-24)8-10-27-26(30)17-23(19-33-27)29(36)34-18-21-7-9-25-22(15-21)11-12-32-28(25)31;1-34(32,33)20-4-2-3-17(12-20)14-29-25-22(26)13-19(15-30-25)23(31)8-6-16-5-7-21-18(11-16)9-10-28-24(21)27;1-32-20-6-2-17(3-7-20)14-29-25-22(26)13-19(15-30-25)23(31)9-5-16-4-8-21-18(12-16)10-11-28-24(21)27/h1-6,8,10,13,16-17,19,22H,7,9,11-12,14-15,18,20H2,(H2,32,33)(H,34,35);2-6,8,10-11,16-17,19H,7,9,12-15,18H2,1H3,(H2,31,32)(H,33,34);3,5-7,9,11-12,15-17,19H,4,8,10,13-14,18H2,1-2H3,(H2,31,32)(H,34,36);2-5,7,9-13,15H,6,8,14H2,1H3,(H2,27,28)(H,29,30);2-4,6-8,10-13,15H,5,9,14H2,1H3,(H2,27,28)(H,29,30)
InChIKeyODXMFZBNYAQIQX-UHFFFAOYSA-N
XLogP25.96
TPSA470.06 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds44
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002489.14
LogP ≤ 525.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide with MolForge

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Related Compounds

6-(4-acetylpiperazin-1-yl)-N-[4-chloro-3-[(4-methylbenzoyl)amino]phenyl]pyridine-3-carboxamide;N-(3-benzamido-4-chlorophenyl)-4-methoxybenzamide;N-(3-benzamido-4-chlorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-benzamido-4-chlorophenyl)-4-methylsulfonylbenzamide;N-[4-chloro-3-[(2-fluoropyridine-3-carbonyl)amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide
CID 159154860
1-[3-(3-acetylphenyl)phenyl]-N-(3,5-dichloro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide;1-[3-(3-acetylphenyl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide;1-[3-(3-ethoxyphenyl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide;1-[3-(4-methylsulfanylphenyl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 157634550
3-chloro-N-[5-chloro-2-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide;3-chloro-N-[5-chloro-2-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-(cyclohexylmethylamino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[[1-(3-methoxyphenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
CID 157677189
3-(benzenesulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;2-chloro-5H-benzo[c][1,5]naphthyridin-6-one;1,5-dihydrobenzo[c][1,5]naphthyridine-2,6-dione;8-methoxy-5H-benzo[c][1,5]naphthyridin-6-one;2-methoxy-5H-phenanthridin-6-one;bis(3-methyl-5H-benzo[c][1,5]naphthyridin-6-one);2-phenylmethoxy-5H-benzo[c][1,5]naphthyridin-6-one;2-(2-piperidin-1-ylethylamino)-5H-benzo[c][1,5]naphthyridin-6-one
CID 157800823
2-chloro-5H-benzo[c][1,5]naphthyridin-6-one;3-chloro-5H-benzo[c][1,5]naphthyridin-6-one;2-[3-(diethylamino)propylamino]-5H-benzo[c][1,5]naphthyridin-6-one;1,5-dihydrobenzo[c][1,5]naphthyridine-2,6-dione;2-methoxy-5H-benzo[c][1,5]naphthyridin-6-one;8-methoxy-5H-benzo[c][1,5]naphthyridin-6-one;3-methyl-5H-benzo[c][1,5]naphthyridin-6-one;2-phenylmethoxy-5H-benzo[c][1,5]naphthyridin-6-one;2-(2-piperidin-1-ylethylamino)-5H-benzo[c][1,5]naphthyridin-6-one
CID 158186728
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[2-[8-(methylamino)octyl]-4-methylsulfonylbenzoyl]amino]benzamide;methane;methyl 8-[[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenoxy]acetyl]amino]octanimidate;methyl 8-[[2-[4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-(pyridin-2-ylcarbamoyl)phenoxy]acetyl]amino]octanimidate
CID 158540996
2-[[4-(4-aminobutoxy)benzoyl]amino]-5-methyl-N-pyridin-2-ylbenzamide;2-[[2-(7-aminoheptylamino)-4-methylsulfonylbenzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide;2-[[4-(6-aminohexanoyl)benzoyl]amino]-5-methyl-N-pyridin-2-ylbenzamide;2-[[4-(8-aminooctanoyl)benzoyl]amino]-5-methyl-N-pyridin-2-ylbenzamide;2-[[4-(5-aminopentanoyl)benzoyl]amino]-5-methyl-N-pyridin-2-ylbenzamide
CID 159032496
2-[[4-(4-aminobutoxy)benzoyl]amino]-5-methoxy-N-pyridin-2-ylbenzamide;2-[[2-(7-aminoheptylamino)-4-methylsulfonylbenzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methylbenzamide;2-[[4-(6-aminohexanoyl)benzoyl]amino]-5-methoxy-N-pyridin-2-ylbenzamide;2-[[4-(8-aminooctanoyl)benzoyl]amino]-5-methyl-N-pyridin-2-ylbenzamide;2-[[4-(5-aminopentanoyl)benzoyl]amino]-5-methyl-N-pyridin-2-ylbenzamide;methane
CID 159865634
2-chloro-5H-benzo[c][1,5]naphthyridin-6-one;1,5-dihydrobenzo[c][1,5]naphthyridine-2,6-dione;methane;2-methoxy-5H-benzo[c][1,5]naphthyridin-6-one;8-methoxy-5H-benzo[c][1,5]naphthyridin-6-one;bis(3-methyl-5H-benzo[c][1,5]naphthyridin-6-one);3-(methylidene-oxo-phenyl-lambda6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;2-phenylmethoxy-5H-benzo[c][1,5]naphthyridin-6-one;2-(2-piperidin-1-ylethylamino)-5H-benzo[c][1,5]naphthyridin-6-one
CID 160937947
2-chloro-6-[2-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4,6-dimethyl-7,8-dihydroquinolin-5-one;N-[4,6-dimethyl-5-oxo-6-(2-oxo-1H-pyridin-3-yl)-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide;2-(4-ethylsulfonylphenyl)acetamide;2-(4-ethylsulfonylphenyl)-N-[6-[2-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
CID 161287869
6-(2,6-Dichlorophenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichlorophenyl)-8-methyl-2-[(4-piperazin-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichlorophenyl)-2-[(3-methylsulfonylphenyl)methyl]quinazoline;1-methyl-3-(3-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one
CID 165107657
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide (CID 167633659) is 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide is CN(C)CCCOc1cccc(CCc2ncc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1.CN1CCN(c2ccccc2CNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.COc1ccc(CNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.CS(=O)(=O)c1cccc(CNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)c1.Nc1nccc2cc(CCC(=O)c3cnc(NCC4CCN(Cc5ccccc5)CC4)c(Cl)c3)ccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is ODXMFZBNYAQIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O.C29H31ClN6O.C29H32ClN5O2.C25H23ClN4O3S.C25H23ClN4O2/c31-27-17-25(28(37)9-7-21-6-8-26-24(16-21)10-13-33-29(26)32)19-35-30(27)34-18-22-11-14-36(15-12-22)20-23-4-2-1-3-5-23;1-35-12-14-36(15-13-35)26-5-3-2-4-22(26)18-33-29-25(30)17-23(19-34-29)27(37)9-7-20-6-8-24-21(16-20)10-11-32-28(24)31;1-35(2)13-4-14-37-24-6-3-5-20(16-24)8-10-27-26(30)17-23(19-33-27)29(36)34-18-21-7-9-25-22(15-21)11-12-32-28(25)31;1-34(32,33)20-4-2-3-17(12-20)14-29-25-22(26)13-19(15-30-25)23(31)8-6-16-5-7-21-18(11-16)9-10-28-24(21)27;1-32-20-6-2-17(3-7-20)14-29-25-22(26)13-19(15-30-25)23(31)9-5-16-4-8-21-18(12-16)10-11-28-24(21)27/h1-6,8,10,13,16-17,19,22H,7,9,11-12,14-15,18,20H2,(H2,32,33)(H,34,35);2-6,8,10-11,16-17,19H,7,9,12-15,18H2,1H3,(H2,31,32)(H,33,34);3,5-7,9,11-12,15-17,19H,4,8,10,13-14,18H2,1-2H3,(H2,31,32)(H,34,36);2-5,7,9-13,15H,6,8,14H2,1H3,(H2,27,28)(H,29,30);2-4,6-8,10-13,15H,5,9,14H2,1H3,(H2,27,28)(H,29,30).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide?
3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 2489.14 g/mol, XLogP of 25.96, 44 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-benzylpiperidin-4-yl)methylamino]-5-chloro-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[(3-methylsulfonylphenyl)methylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[2-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 167633659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).