ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine

C94H84N18O3 — CID 159133266

IUPACethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine
SMILESCCN.CCNCc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.CCNCc1cccc2[nH]c(-c3nn(Cc4ccc(OC)cc4)c4ccc(-c5cncc6ccccc56)cc34)nc12.COc1ccc(Cn2nc(-c3nc4c(CO)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1
InChIInChI=1S/C34H30N6O.C32H25N5O2.C26H22N6.C2H7N/c1-3-35-19-25-8-6-10-30-32(25)38-34(37-30)33-28-17-23(29-20-36-18-24-7-4-5-9-27(24)29)13-16-31(28)40(39-33)21-22-11-14-26(41-2)15-12-22;1-39-24-12-9-20(10-13-24)18-37-29-14-11-21(27-17-33-16-22-5-2-3-7-25(22)27)15-26(29)31(36-37)32-34-28-8-4-6-23(19-38)30(28)35-32;1-2-27-14-18-7-5-9-23-24(18)30-26(29-23)25-20-12-16(10-11-22(20)31-32-25)21-15-28-13-17-6-3-4-8-19(17)21;1-2-3/h4-18,20,35H,3,19,21H2,1-2H3,(H,37,38);2-17,38H,18-19H2,1H3,(H,34,35);3-13,15,27H,2,14H2,1H3,(H,29,30)(H,31,32);2-3H2,1H3
InChIKeyKHDVTJWFEBDDEV-UHFFFAOYSA-N
MW1513.83 g/mol
LogP18.70
Rot. Bonds19

About ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine

ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine (PubChem CID 159133266) has the molecular formula C94H84N18O3 and a molecular weight of 1513.83 g/mol. Its IUPAC name is ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Nameethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine
PubChem CID159133266
Molecular FormulaC94H84N18O3
Molecular Weight1513.83 g/mol
Exact Mass1512.70
IUPAC Nameethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine
SMILESCCN.CCNCc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.CCNCc1cccc2[nH]c(-c3nn(Cc4ccc(OC)cc4)c4ccc(-c5cncc6ccccc56)cc34)nc12.COc1ccc(Cn2nc(-c3nc4c(CO)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1
InChIInChI=1S/C34H30N6O.C32H25N5O2.C26H22N6.C2H7N/c1-3-35-19-25-8-6-10-30-32(25)38-34(37-30)33-28-17-23(29-20-36-18-24-7-4-5-9-27(24)29)13-16-31(28)40(39-33)21-22-11-14-26(41-2)15-12-22;1-39-24-12-9-20(10-13-24)18-37-29-14-11-21(27-17-33-16-22-5-2-3-7-25(22)27)15-26(29)31(36-37)32-34-28-8-4-6-23(19-38)30(28)35-32;1-2-27-14-18-7-5-9-23-24(18)30-26(29-23)25-20-12-16(10-11-22(20)31-32-25)21-15-28-13-17-6-3-4-8-19(17)21;1-2-3/h4-18,20,35H,3,19,21H2,1-2H3,(H,37,38);2-17,38H,18-19H2,1H3,(H,34,35);3-13,15,27H,2,14H2,1H3,(H,29,30)(H,31,32);2-3H2,1H3
InChIKeyKHDVTJWFEBDDEV-UHFFFAOYSA-N
XLogP18.70
TPSA277.80 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001513.83
LogP ≤ 518.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137087283
5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol
CID 137087338
N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137088523
[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
CID 137255127
1-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-phenylethanol
CID 137517015
N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145249347
N-[4-(difluoromethoxy)phenyl]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyrazin-2-amine;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;5-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]-2-(trifluoromethyl)benzonitrile;[5-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]-2-(trifluoromethyl)phenyl]methanol;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 157096462
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]pyrimidin-2-amine;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-(1H-pyrazol-4-yl)benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-4-(trifluoromethyl)-1H-benzimidazole
CID 158062262
7-(3H-benzimidazol-5-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine;4-(9,9-difluoro-3,8,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9,9-difluoro-6,8,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]phenol;4-[9-(trifluoromethyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl]phenol
CID 158365867
N-[4-(difluoromethoxy)phenyl]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)pyrazin-2-amine;6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,3-diamine;5-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]-2-(trifluoromethyl)benzonitrile;[5-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]-2-(trifluoromethyl)phenyl]methanol
CID 158501644
5-cyclopropyl-3-(difluoromethyl)-1-propan-2-ylpyrazole;2-(1,1-difluoroethyl)-1-propan-2-yl-6-(trifluoromethoxy)benzimidazole;5,6-dimethyl-1-propan-2-ylbenzimidazole;5,6-dimethyl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole;2-methylidene-1-propan-2-yl-3H-indole;6-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-indazole;4-methyl-2-methylidene-1-propan-2-ylquinoline;5-methyl-1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]ethenamine;1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]ethenol;N-[[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
CID 158573726
5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole;5-[1-[5,5-difluoro-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole;5-[5-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole;5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole
CID 158898437

Frequently Asked Questions

What is the IUPAC name of ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine?
The IUPAC name of ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine (CID 159133266) is ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine?
The canonical SMILES for ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine is CCN.CCNCc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.CCNCc1cccc2[nH]c(-c3nn(Cc4ccc(OC)cc4)c4ccc(-c5cncc6ccccc56)cc34)nc12.COc1ccc(Cn2nc(-c3nc4c(CO)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.
What is the InChIKey of ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine?
The InChIKey is KHDVTJWFEBDDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O.C32H25N5O2.C26H22N6.C2H7N/c1-3-35-19-25-8-6-10-30-32(25)38-34(37-30)33-28-17-23(29-20-36-18-24-7-4-5-9-27(24)29)13-16-31(28)40(39-33)21-22-11-14-26(41-2)15-12-22;1-39-24-12-9-20(10-13-24)18-37-29-14-11-21(27-17-33-16-22-5-2-3-7-25(22)27)15-26(29)31(36-37)32-34-28-8-4-6-23(19-38)30(28)35-32;1-2-27-14-18-7-5-9-23-24(18)30-26(29-23)25-20-12-16(10-11-22(20)31-32-25)21-15-28-13-17-6-3-4-8-19(17)21;1-2-3/h4-18,20,35H,3,19,21H2,1-2H3,(H,37,38);2-17,38H,18-19H2,1H3,(H,34,35);3-13,15,27H,2,14H2,1H3,(H,29,30)(H,31,32);2-3H2,1H3.
What are the key properties of ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine?
ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine has a molecular weight of 1513.83 g/mol, XLogP of 18.70, 19 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;N-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 159133266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).