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

C36H32N6O — CID 135685758

IUPAC4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline
SMILESCOc1ccc(Cn2nc(-c3nc4c(CN5CCCC5)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1
InChIInChI=1S/C36H32N6O/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/h2-3,6-16,19-21H,4-5,17-18,22-23H2,1H3,(H,38,39)
InChIKeyCLOHTSARDLSBLL-UHFFFAOYSA-N
MW564.69 g/mol
LogP7.45
Rot. Bonds7

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

4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline (PubChem CID 135685758) has the molecular formula C36H32N6O and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline
PubChem CID135685758
Molecular FormulaC36H32N6O
Molecular Weight564.69 g/mol
Exact Mass564.26
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline
SMILESCOc1ccc(Cn2nc(-c3nc4c(CN5CCCC5)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1
InChIInChI=1S/C36H32N6O/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/h2-3,6-16,19-21H,4-5,17-18,22-23H2,1H3,(H,38,39)
InChIKeyCLOHTSARDLSBLL-UHFFFAOYSA-N
XLogP7.45
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1H-imidazole;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline;4-[3-[4-(imidazol-1-ylmethyl)-1H-benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]indazol-5-yl]isoquinoline;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol
CID 161476772
1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine;cyclopropylmethanamine;3-[[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methylamino]-2-methylpropan-1-ol;[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methanol
CID 158249567
CID 159337472
CID 159337472
[3-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]phenyl]methanol;3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis([3-(5-bromo-4-methyl-3-pyridinyl)phenyl]methanol);3,5-dibromo-4-methylpyridine;[3-(hydroxymethyl)phenyl]boronic acid
CID 158922462
5-bromo-1-[(4-methoxyphenyl)methyl]-3-phenylindazole
CID 162528409
[4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol;3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis([3-(5-bromo-4-methyl-3-pyridinyl)phenyl]methanol);3,5-dibromo-4-methylpyridine;[3-(hydroxymethyl)phenyl]boronic acid
CID 157107564
7-pyridin-2-yl-2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
CID 137218647
3-methoxy-1-[(4-methoxyphenyl)methyl]indazole
CID 174608051
2-[[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]ethyl-trimethylsilane
CID 135718569
2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole
CID 136509156
3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 136509557
2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole
CID 136509590

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline (CID 135685758) is 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline is COc1ccc(Cn2nc(-c3nc4c(CN5CCCC5)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline?
The InChIKey is CLOHTSARDLSBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O/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/h2-3,6-16,19-21H,4-5,17-18,22-23H2,1H3,(H,38,39).
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline?
4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline has a molecular weight of 564.69 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]indazol-5-yl]isoquinoline is sourced from PubChem (CID 135685758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).