ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate

C31H31N5O5 — CID 138559724

IUPACditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccncc2)c2cc3nc(C(=O)Cc4ccccc4)n(C(=O)OC(C)(C)C)c3cc21
InChIInChI=1S/C31H31N5O5/c1-30(2,3)40-28(38)35-24-18-23-21(17-22(24)33-27(35)25(37)16-19-10-8-7-9-11-19)26(20-12-14-32-15-13-20)34-36(23)29(39)41-31(4,5)6/h7-15,17-18H,16H2,1-6H3
InChIKeyBHSWMESCIQMSDF-UHFFFAOYSA-N
MW553.62 g/mol
LogP6.44
Rot. Bonds4

About ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate

ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate (PubChem CID 138559724) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate
PubChem CID138559724
Molecular FormulaC31H31N5O5
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC Nameditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccncc2)c2cc3nc(C(=O)Cc4ccccc4)n(C(=O)OC(C)(C)C)c3cc21
InChIInChI=1S/C31H31N5O5/c1-30(2,3)40-28(38)35-24-18-23-21(17-22(24)33-27(35)25(37)16-19-10-8-7-9-11-19)26(20-12-14-32-15-13-20)34-36(23)29(39)41-31(4,5)6/h7-15,17-18H,16H2,1-6H3
InChIKeyBHSWMESCIQMSDF-UHFFFAOYSA-N
XLogP6.44
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
CID 67517467
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
CID 67059747
tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate
CID 142662920
tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
CID 131846569
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate
CID 151462343
tert-butyl 5-(aminomethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazole-1-carboxylate
CID 23588927
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
CID 155410624
tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate
CID 134280492
tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate
CID 68738058

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate?
The IUPAC name of ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate (CID 138559724) is ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate.
What is the SMILES notation for ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate?
The canonical SMILES for ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate is CC(C)(C)OC(=O)n1nc(-c2ccncc2)c2cc3nc(C(=O)Cc4ccccc4)n(C(=O)OC(C)(C)C)c3cc21.
What is the InChIKey of ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate?
The InChIKey is BHSWMESCIQMSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-30(2,3)40-28(38)35-24-18-23-21(17-22(24)33-27(35)25(37)16-19-10-8-7-9-11-19)26(20-12-14-32-15-13-20)34-36(23)29(39)41-31(4,5)6/h7-15,17-18H,16H2,1-6H3.
What are the key properties of ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate?
ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate has a molecular weight of 553.62 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate is sourced from PubChem (CID 138559724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).