1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone

C21H29N5O2 — CID 95798980

IUPAC1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c3c(nc4cc(C5CCOCC5)nn24)CCCC3)CC1
InChIInChI=1S/C21H29N5O2/c1-15(27)24-8-10-25(11-9-24)21-17-4-2-3-5-18(17)22-20-14-19(23-26(20)21)16-6-12-28-13-7-16/h14,16H,2-13H2,1H3
InChIKeyHLCSNYXXWXOKQU-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.17
Rot. Bonds2

About 1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone

1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone (PubChem CID 95798980) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone
PubChem CID95798980
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c3c(nc4cc(C5CCOCC5)nn24)CCCC3)CC1
InChIInChI=1S/C21H29N5O2/c1-15(27)24-8-10-25(11-9-24)21-17-4-2-3-5-18(17)22-20-14-19(23-26(20)21)16-6-12-28-13-7-16/h14,16H,2-13H2,1H3
InChIKeyHLCSNYXXWXOKQU-UHFFFAOYSA-N
XLogP2.17
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone (CID 95798980) is 1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2c3c(nc4cc(C5CCOCC5)nn24)CCCC3)CC1.
What is the InChIKey of 1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone?
The InChIKey is HLCSNYXXWXOKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15(27)24-8-10-25(11-9-24)21-17-4-2-3-5-18(17)22-20-14-19(23-26(20)21)16-6-12-28-13-7-16/h14,16H,2-13H2,1H3.
What are the key properties of 1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone?
1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone has a molecular weight of 383.50 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 95798980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).