1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline

C44H27N7O — CID 141124483

IUPAC1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline
SMILESc1ccc2nc(-c3c(-c4cc5ccccc5[nH]4)c(-c4cc[nH]n4)cc4oc(-c5nc6ccccc6[nH]5)c(-c5nccc6ccccc56)c34)ccc2c1
InChIInChI=1S/C44H27N7O/c1-4-12-28-25(9-1)19-21-45-42(28)41-40-37(52-43(41)44-49-33-15-7-8-16-34(33)50-44)24-29(32-20-22-46-51-32)38(36-23-27-11-3-6-14-31(27)48-36)39(40)35-18-17-26-10-2-5-13-30(26)47-35/h1-24,48H,(H,46,51)(H,49,50)
InChIKeyLDZIQJSTCVFTJG-UHFFFAOYSA-N
MW669.75 g/mol
LogP10.94
Rot. Bonds5

About 1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline

1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline (PubChem CID 141124483) has the molecular formula C44H27N7O and a molecular weight of 669.75 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline
PubChem CID141124483
Molecular FormulaC44H27N7O
Molecular Weight669.75 g/mol
Exact Mass669.23
IUPAC Name1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline
SMILESc1ccc2nc(-c3c(-c4cc5ccccc5[nH]4)c(-c4cc[nH]n4)cc4oc(-c5nc6ccccc6[nH]5)c(-c5nccc6ccccc56)c34)ccc2c1
InChIInChI=1S/C44H27N7O/c1-4-12-28-25(9-1)19-21-45-42(28)41-40-37(52-43(41)44-49-33-15-7-8-16-34(33)50-44)24-29(32-20-22-46-51-32)38(36-23-27-11-3-6-14-31(27)48-36)39(40)35-18-17-26-10-2-5-13-30(26)47-35/h1-24,48H,(H,46,51)(H,49,50)
InChIKeyLDZIQJSTCVFTJG-UHFFFAOYSA-N
XLogP10.94
TPSA112.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 510.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline with MolForge

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Related Compounds

1-[2-[2-[5-[difluoro(phenyl)methyl]-9H-carbazol-1-yl]-1-phenylbenzimidazol-4-yl]carbazol-9-yl]-[1]benzofuro[2,3-c]pyridine
CID 176643512
6-[3-(1-Benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 5222991
2-(3H-benzimidazol-5-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)furo[2,3-c]pyridin-7-amine
CID 53377857
8-[1-[2,6-Bis(pyrido[4,3-b]indol-5-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-b]pyridine
CID 89849083
1-[6-dibenzofuran-1-yl-7-pyridin-2-yl-4-[3-[3-(4-quinoxalin-2-ylquinazolin-2-yl)-2H-isoindol-1-yl]-1-benzofuran-2-yl]-1H-benzimidazol-5-yl]-9H-carbazole
CID 91138482
3-(14,21-Diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
CID 118506557
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(furan-3-yl)-1H-imidazo[4,5-c]pyridine
CID 136936910
4-(furan-3-yl)-2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136936913
4-(furan-3-yl)-2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136936918
4-(furan-3-yl)-2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136936923
4-(furan-3-yl)-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136936927
5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 136943080

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline (CID 141124483) is 1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline is c1ccc2nc(-c3c(-c4cc5ccccc5[nH]4)c(-c4cc[nH]n4)cc4oc(-c5nc6ccccc6[nH]5)c(-c5nccc6ccccc56)c34)ccc2c1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline?
The InChIKey is LDZIQJSTCVFTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N7O/c1-4-12-28-25(9-1)19-21-45-42(28)41-40-37(52-43(41)44-49-33-15-7-8-16-34(33)50-44)24-29(32-20-22-46-51-32)38(36-23-27-11-3-6-14-31(27)48-36)39(40)35-18-17-26-10-2-5-13-30(26)47-35/h1-24,48H,(H,46,51)(H,49,50).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline?
1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline has a molecular weight of 669.75 g/mol, XLogP of 10.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-4-quinolin-2-yl-1-benzofuran-3-yl]isoquinoline is sourced from PubChem (CID 141124483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).