1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline

C42H26N8O — CID 141174455

IUPAC1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline
SMILESc1ccc(-c2c(-c3ccc[nH]3)c(-c3cc[nH]n3)c(-c3ncccn3)c3c(-c4ccc5ccccc5n4)c(-c4nccc5ccccc45)oc23)nc1
InChIInChI=1S/C42H26N8O/c1-3-11-27-25(9-1)17-23-45-39(27)41-36(31-16-15-26-10-2-4-12-28(26)49-31)37-38(42-46-21-8-22-47-42)34(32-18-24-48-50-32)33(29-14-7-20-44-29)35(40(37)51-41)30-13-5-6-19-43-30/h1-24,44H,(H,48,50)
InChIKeyIROQTHSDLLZKTP-UHFFFAOYSA-N
MW658.73 g/mol
LogP9.77
Rot. Bonds6

About 1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline

1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline (PubChem CID 141174455) has the molecular formula C42H26N8O and a molecular weight of 658.73 g/mol. Its IUPAC name is 1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline.

Molecular Properties

Compound Name1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline
PubChem CID141174455
Molecular FormulaC42H26N8O
Molecular Weight658.73 g/mol
Exact Mass658.22
IUPAC Name1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline
SMILESc1ccc(-c2c(-c3ccc[nH]3)c(-c3cc[nH]n3)c(-c3ncccn3)c3c(-c4ccc5ccccc5n4)c(-c4nccc5ccccc45)oc23)nc1
InChIInChI=1S/C42H26N8O/c1-3-11-27-25(9-1)17-23-45-39(27)41-36(31-16-15-26-10-2-4-12-28(26)49-31)37-38(42-46-21-8-22-47-42)34(32-18-24-48-50-32)33(29-14-7-20-44-29)35(40(37)51-41)30-13-5-6-19-43-30/h1-24,44H,(H,48,50)
InChIKeyIROQTHSDLLZKTP-UHFFFAOYSA-N
XLogP9.77
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.73
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline with MolForge

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Related Compounds

8-Butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123321832
N-(piperidin-3-ylmethyl)-7-[5-[[3-[[[7-[5-[3-[[[7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]-1H-pyrazol-3-yl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidin-2-yl]methyl]furan-2-yl]pyrido[3,4-b]pyrazin-5-amine
CID 123345626
12-[2-(4,7,8-Triethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 123521305
2-carbazol-9-yl-7-(9H-carbazol-4-yl)-4-pyridin-4-yl-[1]benzofuro[3,2-d]pyrimidine
CID 123887086
2-Methyl-4-[7-[4-(4-methyl-6-pyridin-4-yl-1,3,5-triazin-2-yl)-2-pyridinyl]dibenzofuran-2-yl]quinazoline
CID 134528565
N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
CID 137381917
[2-(furan-2-yl)-1-naphthalen-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-3-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-quinolin-2-ylmethanone
CID 140974132
2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole
CID 141035974
2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline
CID 141050942
1-[3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzofuran-4-yl]indolizine
CID 141050967
2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole
CID 141071916
1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole
CID 141099575

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline?
The IUPAC name of 1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline (CID 141174455) is 1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline.
What is the SMILES notation for 1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline?
The canonical SMILES for 1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline is c1ccc(-c2c(-c3ccc[nH]3)c(-c3cc[nH]n3)c(-c3ncccn3)c3c(-c4ccc5ccccc5n4)c(-c4nccc5ccccc45)oc23)nc1.
What is the InChIKey of 1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline?
The InChIKey is IROQTHSDLLZKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N8O/c1-3-11-27-25(9-1)17-23-45-39(27)41-36(31-16-15-26-10-2-4-12-28(26)49-31)37-38(42-46-21-8-22-47-42)34(32-18-24-48-50-32)33(29-14-7-20-44-29)35(40(37)51-41)30-13-5-6-19-43-30/h1-24,44H,(H,48,50).
What are the key properties of 1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline?
1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline has a molecular weight of 658.73 g/mol, XLogP of 9.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1H-pyrazol-3-yl)-7-pyridin-2-yl-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-yl-1-benzofuran-2-yl]isoquinoline is sourced from PubChem (CID 141174455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).