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

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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).