[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline

C100H90N18O3 — CID 157383395

IUPAC[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline
SMILESC1CCNC1.COc1ccc(Cn2nc(-c3nc4c(CN5CCCC5)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.COc1ccc(Cn2nc(-c3nc4c(CO)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.c1ccc2c(-c3ccc4[nH]nc(-c5nc6c(CN7CCCC7)cccc6[nH]5)c4c3)cncc2c1
InChIInChI=1S/C36H32N6O.C32H25N5O2.C28H24N6.C4H9N/c1-43-28-14-11-24(12-15-28)22-42-33-16-13-25(31-21-37-20-26-7-2-3-9-29(26)31)19-30(33)35(40-42)36-38-32-10-6-8-27(34(32)39-36)23-41-17-4-5-18-41;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;1-2-8-21-19(6-1)15-29-16-23(21)18-10-11-24-22(14-18)27(33-32-24)28-30-25-9-5-7-20(26(25)31-28)17-34-12-3-4-13-34;1-2-4-5-3-1/h2-3,6-16,19-21H,4-5,17-18,22-23H2,1H3,(H,38,39);2-17,38H,18-19H2,1H3,(H,34,35);1-2,5-11,14-16H,3-4,12-13,17H2,(H,30,31)(H,32,33);5H,1-4H2
InChIKeyBLDNKZWGTPIAKX-UHFFFAOYSA-N
MW1591.94 g/mol
LogP20.08
Rot. Bonds17

About [2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline

[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline (PubChem CID 157383395) has the molecular formula C100H90N18O3 and a molecular weight of 1591.94 g/mol. Its IUPAC name is [2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline.

Molecular Properties

Compound Name[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline
PubChem CID157383395
Molecular FormulaC100H90N18O3
Molecular Weight1591.94 g/mol
Exact Mass1590.74
IUPAC Name[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline
SMILESC1CCNC1.COc1ccc(Cn2nc(-c3nc4c(CN5CCCC5)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.COc1ccc(Cn2nc(-c3nc4c(CO)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.c1ccc2c(-c3ccc4[nH]nc(-c5nc6c(CN7CCCC7)cccc6[nH]5)c4c3)cncc2c1
InChIInChI=1S/C36H32N6O.C32H25N5O2.C28H24N6.C4H9N/c1-43-28-14-11-24(12-15-28)22-42-33-16-13-25(31-21-37-20-26-7-2-3-9-29(26)31)19-30(33)35(40-42)36-38-32-10-6-8-27(34(32)39-36)23-41-17-4-5-18-41;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;1-2-8-21-19(6-1)15-29-16-23(21)18-10-11-24-22(14-18)27(33-32-24)28-30-25-9-5-7-20(26(25)31-28)17-34-12-3-4-13-34;1-2-4-5-3-1/h2-3,6-16,19-21H,4-5,17-18,22-23H2,1H3,(H,38,39);2-17,38H,18-19H2,1H3,(H,34,35);1-2,5-11,14-16H,3-4,12-13,17H2,(H,30,31)(H,32,33);5H,1-4H2
InChIKeyBLDNKZWGTPIAKX-UHFFFAOYSA-N
XLogP20.08
TPSA246.23 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001591.94
LogP ≤ 520.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze [2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline 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
1-[[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]-2,2-dimethylpropan-1-ol
CID 137177858
[[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
[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
CID 137287367
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

Frequently Asked Questions

What is the IUPAC name of [2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline?
The IUPAC name of [2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline (CID 157383395) is [2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline.
What is the SMILES notation for [2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline?
The canonical SMILES for [2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline is C1CCNC1.COc1ccc(Cn2nc(-c3nc4c(CN5CCCC5)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.COc1ccc(Cn2nc(-c3nc4c(CO)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.c1ccc2c(-c3ccc4[nH]nc(-c5nc6c(CN7CCCC7)cccc6[nH]5)c4c3)cncc2c1.
What is the InChIKey of [2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline?
The InChIKey is BLDNKZWGTPIAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O.C32H25N5O2.C28H24N6.C4H9N/c1-43-28-14-11-24(12-15-28)22-42-33-16-13-25(31-21-37-20-26-7-2-3-9-29(26)31)19-30(33)35(40-42)36-38-32-10-6-8-27(34(32)39-36)23-41-17-4-5-18-41;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;1-2-8-21-19(6-1)15-29-16-23(21)18-10-11-24-22(14-18)27(33-32-24)28-30-25-9-5-7-20(26(25)31-28)17-34-12-3-4-13-34;1-2-4-5-3-1/h2-3,6-16,19-21H,4-5,17-18,22-23H2,1H3,(H,38,39);2-17,38H,18-19H2,1H3,(H,34,35);1-2,5-11,14-16H,3-4,12-13,17H2,(H,30,31)(H,32,33);5H,1-4H2.
What are the key properties of [2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline?
[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline has a molecular weight of 1591.94 g/mol, XLogP of 20.08, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline;pyrrolidine;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline is sourced from PubChem (CID 157383395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).