tert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate

C20H28N4O3 — CID 1447946

IUPACtert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CCCC4)C1
InChIInChI=1S/C20H28N4O3/c1-20(2,3)27-19(26)23-10-6-7-13(12-23)16-11-17-21-15-9-5-4-8-14(15)18(25)24(17)22-16/h11,13,22H,4-10,12H2,1-3H3/t13-/m1/s1
InChIKeyIIVGIEYWSJJKEC-CYBMUJFWSA-N
MW372.47 g/mol
LogP3.02
Rot. Bonds1

About tert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate

tert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate (PubChem CID 1447946) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate
PubChem CID1447946
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nametert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CCCC4)C1
InChIInChI=1S/C20H28N4O3/c1-20(2,3)27-19(26)23-10-6-7-13(12-23)16-11-17-21-15-9-5-4-8-14(15)18(25)24(17)22-16/h11,13,22H,4-10,12H2,1-3H3/t13-/m1/s1
InChIKeyIIVGIEYWSJJKEC-CYBMUJFWSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate (CID 1447946) is tert-butyl (3R)-3-(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 (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CCCC4)C1.
What is the InChIKey of tert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate?
The InChIKey is IIVGIEYWSJJKEC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-20(2,3)27-19(26)23-10-6-7-13(12-23)16-11-17-21-15-9-5-4-8-14(15)18(25)24(17)22-16/h11,13,22H,4-10,12H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(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 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 1447946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).