3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one

C34H23N7O3 — CID 58936207

IUPAC3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one
SMILESO=C1C=c2[nH]nc(Nc3nc(-c4ccc5[nH][nH]c(=O)c5c4)nc4ccccc34)c2=CC1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C34H23N7O3/c42-30-18-29-25(17-24(30)19-10-13-22(14-11-19)44-21-6-2-1-3-7-21)33(40-39-29)37-32-23-8-4-5-9-27(23)35-31(36-32)20-12-15-28-26(16-20)34(43)41-38-28/h1-18,24,39H,(H2,38,41,43)(H,35,36,37,40)
InChIKeyCWPAPUNUKHPQEI-UHFFFAOYSA-N
MW577.60 g/mol
LogP4.65
Rot. Bonds6

About 3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one

3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one (PubChem CID 58936207) has the molecular formula C34H23N7O3 and a molecular weight of 577.60 g/mol. Its IUPAC name is 3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one.

Molecular Properties

Compound Name3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one
PubChem CID58936207
Molecular FormulaC34H23N7O3
Molecular Weight577.60 g/mol
Exact Mass577.19
IUPAC Name3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one
SMILESO=C1C=c2[nH]nc(Nc3nc(-c4ccc5[nH][nH]c(=O)c5c4)nc4ccccc34)c2=CC1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C34H23N7O3/c42-30-18-29-25(17-24(30)19-10-13-22(14-11-19)44-21-6-2-1-3-7-21)33(40-39-29)37-32-23-8-4-5-9-27(23)35-31(36-32)20-12-15-28-26(16-20)34(43)41-38-28/h1-18,24,39H,(H2,38,41,43)(H,35,36,37,40)
InChIKeyCWPAPUNUKHPQEI-UHFFFAOYSA-N
XLogP4.65
TPSA141.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.60
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one?
The IUPAC name of 3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one (CID 58936207) is 3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one.
What is the SMILES notation for 3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one?
The canonical SMILES for 3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one is O=C1C=c2[nH]nc(Nc3nc(-c4ccc5[nH][nH]c(=O)c5c4)nc4ccccc34)c2=CC1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one?
The InChIKey is CWPAPUNUKHPQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N7O3/c42-30-18-29-25(17-24(30)19-10-13-22(14-11-19)44-21-6-2-1-3-7-21)33(40-39-29)37-32-23-8-4-5-9-27(23)35-31(36-32)20-12-15-28-26(16-20)34(43)41-38-28/h1-18,24,39H,(H2,38,41,43)(H,35,36,37,40).
What are the key properties of 3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one?
3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one has a molecular weight of 577.60 g/mol, XLogP of 4.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-oxo-1,2-dihydroindazol-5-yl)quinazolin-4-yl]amino]-5-(4-phenoxyphenyl)-1,5-dihydroindazol-6-one is sourced from PubChem (CID 58936207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).