tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate

C20H28N4O3 — CID 121406393

IUPACtert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1cc2nc3c(c(=O)n2[nH]1)CCCC3
InChIInChI=1S/C20H28N4O3/c1-20(2,3)27-19(26)23-11-7-6-10-16(23)15-12-17-21-14-9-5-4-8-13(14)18(25)24(17)22-15/h12,16,22H,4-11H2,1-3H3
InChIKeyGFGSTTWUVYLPOZ-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate

tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate (PubChem CID 121406393) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate
PubChem CID121406393
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nametert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1cc2nc3c(c(=O)n2[nH]1)CCCC3
InChIInChI=1S/C20H28N4O3/c1-20(2,3)27-19(26)23-11-7-6-10-16(23)15-12-17-21-14-9-5-4-8-13(14)18(25)24(17)22-15/h12,16,22H,4-11H2,1-3H3
InChIKeyGFGSTTWUVYLPOZ-UHFFFAOYSA-N
XLogP3.36
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate (CID 121406393) is tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1cc2nc3c(c(=O)n2[nH]1)CCCC3.
What is the InChIKey of tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate?
The InChIKey is GFGSTTWUVYLPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-20(2,3)27-19(26)23-11-7-6-10-16(23)15-12-17-21-14-9-5-4-8-13(14)18(25)24(17)22-15/h12,16,22H,4-11H2,1-3H3.
What are the key properties of tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate?
tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 121406393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).