N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide

C127H145N29O7S2 — CID 167550423

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
SMILESCCOc1ccc(Cn2nccc2C(=O)NCc2ccc3c(N)nccc3c2)cc1.CCc1cc(C(=O)NCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2ccncc2)CC1.CCn1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(C)c1CN1CCN(c2ccncc2)CC1.CN1CCC(CCn2nccc2C(=O)NCc2cc3c(N)nccc3s2)CC1.Cc1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(-c2ccccc2)n1CCCN1CCOCC1
InChIInChI=1S/C29H33N5O2.C28H33N7O.C27H30N6OS.C23H23N5O2.C20H26N6OS/c1-21-26(29(35)32-20-22-8-9-25-24(18-22)10-11-31-28(25)30)19-27(23-6-3-2-4-7-23)34(21)13-5-12-33-14-16-36-17-15-33;1-3-35-25(28(36)32-18-21-4-5-24-22(17-21)6-11-31-27(24)29)16-20(2)26(35)19-33-12-14-34(15-13-33)23-7-9-30-10-8-23;1-2-20-16-24(27(34)31-17-19-3-4-23-21(15-19)5-10-30-26(23)28)35-25(20)18-32-11-13-33(14-12-32)22-6-8-29-9-7-22;1-2-30-19-6-3-16(4-7-19)15-28-21(10-12-27-28)23(29)26-14-17-5-8-20-18(13-17)9-11-25-22(20)24;1-25-9-4-14(5-10-25)6-11-26-17(2-8-24-26)20(27)23-13-15-12-16-18(28-15)3-7-22-19(16)21/h2-4,6-11,18-19H,5,12-17,20H2,1H3,(H2,30,31)(H,32,35);4-11,16-17H,3,12-15,18-19H2,1-2H3,(H2,29,31)(H,32,36);3-10,15-16H,2,11-14,17-18H2,1H3,(H2,28,30)(H,31,34);3-13H,2,14-15H2,1H3,(H2,24,25)(H,26,29);2-3,7-8,12,14H,4-6,9-11,13H2,1H3,(H2,21,22)(H,23,27)
InChIKeyCIGHFUJOWDOYDK-UHFFFAOYSA-N
MW2253.89 g/mol
LogP18.06
Rot. Bonds35

About N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 167550423) has the molecular formula C127H145N29O7S2 and a molecular weight of 2253.89 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
PubChem CID167550423
Molecular FormulaC127H145N29O7S2
Molecular Weight2253.89 g/mol
Exact Mass2252.13
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
SMILESCCOc1ccc(Cn2nccc2C(=O)NCc2ccc3c(N)nccc3c2)cc1.CCc1cc(C(=O)NCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2ccncc2)CC1.CCn1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(C)c1CN1CCN(c2ccncc2)CC1.CN1CCC(CCn2nccc2C(=O)NCc2cc3c(N)nccc3s2)CC1.Cc1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(-c2ccccc2)n1CCCN1CCOCC1
InChIInChI=1S/C29H33N5O2.C28H33N7O.C27H30N6OS.C23H23N5O2.C20H26N6OS/c1-21-26(29(35)32-20-22-8-9-25-24(18-22)10-11-31-28(25)30)19-27(23-6-3-2-4-7-23)34(21)13-5-12-33-14-16-36-17-15-33;1-3-35-25(28(36)32-18-21-4-5-24-22(17-21)6-11-31-27(24)29)16-20(2)26(35)19-33-12-14-34(15-13-33)23-7-9-30-10-8-23;1-2-20-16-24(27(34)31-17-19-3-4-23-21(15-19)5-10-30-26(23)28)35-25(20)18-32-11-13-33(14-12-32)22-6-8-29-9-7-22;1-2-30-19-6-3-16(4-7-19)15-28-21(10-12-27-28)23(29)26-14-17-5-8-20-18(13-17)9-11-25-22(20)24;1-25-9-4-14(5-10-25)6-11-26-17(2-8-24-26)20(27)23-13-15-12-16-18(28-15)3-7-22-19(16)21/h2-4,6-11,18-19H,5,12-17,20H2,1H3,(H2,30,31)(H,32,35);4-11,16-17H,3,12-15,18-19H2,1-2H3,(H2,29,31)(H,32,36);3-10,15-16H,2,11-14,17-18H2,1H3,(H2,28,30)(H,31,34);3-13H,2,14-15H2,1H3,(H2,24,25)(H,26,29);2-3,7-8,12,14H,4-6,9-11,13H2,1H3,(H2,21,22)(H,23,27)
InChIKeyCIGHFUJOWDOYDK-UHFFFAOYSA-N
XLogP18.06
TPSA449.23 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds35
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002253.89
LogP ≤ 518.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide with MolForge

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Related Compounds

bis(7-N-benzyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide);7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(3,4-dimethylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane;7-N-[(4-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-methyl-4-pyridinyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 157510546
7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 161408400
3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3,3a-dihydropyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(4-acetylphenyl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclohexylmethylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 161805335
CID 161996402
CID 161996402
CID 162123365
CID 162123365
CID 157925513
CID 157925513
CID 158028946
CID 158028946
CID 158199772
CID 158199772
1-[3-[6-(Aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea
CID 158282019
5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;2-methylfuro[2,3-c]pyridin-7-amine;2-methylfuro[3,2-c]pyridin-4-amine;3-methylfuro[3,2-c]pyridin-4-amine;2-methyl-1H-imidazo[4,5-c]pyridin-4-amine;3-methylimidazo[4,5-c]pyridin-4-amine;6-methyl-3H-imidazo[4,5-c]pyridine;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-1H-pyrazolo[4,5-b]pyridine;5-methyl-1H-pyrazolo[5,4-b]pyridine;5-methyl-1H-pyrazolo[5,4-c]pyridine;6-methyl-1H-pyrazolo[4,5-c]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[3,2-b]pyridine;6-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;3-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;5-methyl-1H-pyrrolo[2,3-c]pyridine;6-methyl-3H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine;3-methylthieno[3,2-c]pyridin-4-amine;1H-pyrazolo[4,5-b]pyridine
CID 159006390
5-[3-(1-benzothiophen-2-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(5-ethoxy-2-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(4-methoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylphenyl)-3-oxopropyl]isoindole-1,3-dione
CID 159067321
7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 159218564

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide (CID 167550423) is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide is CCOc1ccc(Cn2nccc2C(=O)NCc2ccc3c(N)nccc3c2)cc1.CCc1cc(C(=O)NCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2ccncc2)CC1.CCn1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(C)c1CN1CCN(c2ccncc2)CC1.CN1CCC(CCn2nccc2C(=O)NCc2cc3c(N)nccc3s2)CC1.Cc1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(-c2ccccc2)n1CCCN1CCOCC1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is CIGHFUJOWDOYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2.C28H33N7O.C27H30N6OS.C23H23N5O2.C20H26N6OS/c1-21-26(29(35)32-20-22-8-9-25-24(18-22)10-11-31-28(25)30)19-27(23-6-3-2-4-7-23)34(21)13-5-12-33-14-16-36-17-15-33;1-3-35-25(28(36)32-18-21-4-5-24-22(17-21)6-11-31-27(24)29)16-20(2)26(35)19-33-12-14-34(15-13-33)23-7-9-30-10-8-23;1-2-20-16-24(27(34)31-17-19-3-4-23-21(15-19)5-10-30-26(23)28)35-25(20)18-32-11-13-33(14-12-32)22-6-8-29-9-7-22;1-2-30-19-6-3-16(4-7-19)15-28-21(10-12-27-28)23(29)26-14-17-5-8-20-18(13-17)9-11-25-22(20)24;1-25-9-4-14(5-10-25)6-11-26-17(2-8-24-26)20(27)23-13-15-12-16-18(28-15)3-7-22-19(16)21/h2-4,6-11,18-19H,5,12-17,20H2,1H3,(H2,30,31)(H,32,35);4-11,16-17H,3,12-15,18-19H2,1-2H3,(H2,29,31)(H,32,36);3-10,15-16H,2,11-14,17-18H2,1H3,(H2,28,30)(H,31,34);3-13H,2,14-15H2,1H3,(H2,24,25)(H,26,29);2-3,7-8,12,14H,4-6,9-11,13H2,1H3,(H2,21,22)(H,23,27).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 2253.89 g/mol, XLogP of 18.06, 35 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 167550423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).