tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C32H39N7O5 — CID 139346117

IUPACtert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(=O)OC(c1c(C)ccc2c1cnn2C1CCCCO1)c1nccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12
InChIInChI=1S/C32H39N7O5/c1-20-9-10-24-23(18-36-39(24)25-8-6-7-17-42-25)26(20)29(43-21(2)40)28-27-22(11-12-33-28)30(35-19-34-27)37-13-15-38(16-14-37)31(41)44-32(3,4)5/h9-12,18-19,25,29H,6-8,13-17H2,1-5H3
InChIKeyZLPWVJPWXZFZJG-UHFFFAOYSA-N
MW601.71 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139346117) has the molecular formula C32H39N7O5 and a molecular weight of 601.71 g/mol. Its IUPAC name is tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID139346117
Molecular FormulaC32H39N7O5
Molecular Weight601.71 g/mol
Exact Mass601.30
IUPAC Nametert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(=O)OC(c1c(C)ccc2c1cnn2C1CCCCO1)c1nccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12
InChIInChI=1S/C32H39N7O5/c1-20-9-10-24-23(18-36-39(24)25-8-6-7-17-42-25)26(20)29(43-21(2)40)28-27-22(11-12-33-28)30(35-19-34-27)37-13-15-38(16-14-37)31(41)44-32(3,4)5/h9-12,18-19,25,29H,6-8,13-17H2,1-5H3
InChIKeyZLPWVJPWXZFZJG-UHFFFAOYSA-N
XLogP5.09
TPSA124.80 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139346117) is tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(=O)OC(c1c(C)ccc2c1cnn2C1CCCCO1)c1nccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12.
What is the InChIKey of tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZLPWVJPWXZFZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O5/c1-20-9-10-24-23(18-36-39(24)25-8-6-7-17-42-25)26(20)29(43-21(2)40)28-27-22(11-12-33-28)30(35-19-34-27)37-13-15-38(16-14-37)31(41)44-32(3,4)5/h9-12,18-19,25,29H,6-8,13-17H2,1-5H3.
What are the key properties of tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 601.71 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139346117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).