tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate

C31H38N6O4 — CID 139345949

IUPACtert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc2c(cnn2C2CCCCO2)c1C(O)c1cccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12
InChIInChI=1S/C31H38N6O4/c1-20-11-12-24-23(18-34-37(24)25-10-5-6-17-40-25)26(20)28(38)21-8-7-9-22-27(21)32-19-33-29(22)35-13-15-36(16-14-35)30(39)41-31(2,3)4/h7-9,11-12,18-19,25,28,38H,5-6,10,13-17H2,1-4H3
InChIKeyRWWWLLKUVKQGIZ-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 139345949) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID139345949
Molecular FormulaC31H38N6O4
Molecular Weight558.68 g/mol
Exact Mass558.30
IUPAC Nametert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc2c(cnn2C2CCCCO2)c1C(O)c1cccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12
InChIInChI=1S/C31H38N6O4/c1-20-11-12-24-23(18-34-37(24)25-10-5-6-17-40-25)26(20)28(38)21-8-7-9-22-27(21)32-19-33-29(22)35-13-15-36(16-14-35)30(39)41-31(2,3)4/h7-9,11-12,18-19,25,28,38H,5-6,10,13-17H2,1-4H3
InChIKeyRWWWLLKUVKQGIZ-UHFFFAOYSA-N
XLogP5.13
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate;methane
CID 161315151
tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 167526322
tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
CID 146251095
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170548477
tert-butyl 7-[8-(2,2-difluoroethoxy)-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 153435403
tert-butyl 3-[3-chloro-5-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 167376489
tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508191
tert-butyl 7-[6-chloro-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 153435385
4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine
CID 3246173
tert-butyl 3-hydroxy-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486014
4-[7-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 139391599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate (CID 139345949) is tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate is Cc1ccc2c(cnn2C2CCCCO2)c1C(O)c1cccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12.
What is the InChIKey of tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is RWWWLLKUVKQGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-20-11-12-24-23(18-34-37(24)25-10-5-6-17-40-25)26(20)28(38)21-8-7-9-22-27(21)32-19-33-29(22)35-13-15-36(16-14-35)30(39)41-31(2,3)4/h7-9,11-12,18-19,25,28,38H,5-6,10,13-17H2,1-4H3.
What are the key properties of tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-[hydroxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139345949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).