2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid

C20H27ClN4O2 — CID 141491163

IUPAC2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1(c2cc3nc4c(c(Cl)n3n2)CCCC4)CCCCN1C(=O)O
InChIInChI=1S/C20H27ClN4O2/c1-19(2,3)20(10-6-7-11-24(20)18(26)27)15-12-16-22-14-9-5-4-8-13(14)17(21)25(16)23-15/h12H,4-11H2,1-3H3,(H,26,27)
InChIKeyMTENBDUASZTYAE-UHFFFAOYSA-N
MW390.92 g/mol
LogP4.67
Rot. Bonds1

About 2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid

2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid (PubChem CID 141491163) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid
PubChem CID141491163
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1(c2cc3nc4c(c(Cl)n3n2)CCCC4)CCCCN1C(=O)O
InChIInChI=1S/C20H27ClN4O2/c1-19(2,3)20(10-6-7-11-24(20)18(26)27)15-12-16-22-14-9-5-4-8-13(14)17(21)25(16)23-15/h12H,4-11H2,1-3H3,(H,26,27)
InChIKeyMTENBDUASZTYAE-UHFFFAOYSA-N
XLogP4.67
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid (CID 141491163) is 2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid is CC(C)(C)C1(c2cc3nc4c(c(Cl)n3n2)CCCC4)CCCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid?
The InChIKey is MTENBDUASZTYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-19(2,3)20(10-6-7-11-24(20)18(26)27)15-12-16-22-14-9-5-4-8-13(14)17(21)25(16)23-15/h12H,4-11H2,1-3H3,(H,26,27).
What are the key properties of 2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid?
2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid has a molecular weight of 390.92 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 141491163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).