tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate

C23H26N4O5 — CID 90400792

IUPACtert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc3c(cc21)OCCO3
InChIInChI=1S/C23H26N4O5/c1-23(2,3)32-22(28)27-17-14-19-18(30-10-11-31-19)13-16(17)21(25-27)15-4-5-24-20(12-15)26-6-8-29-9-7-26/h4-5,12-14H,6-11H2,1-3H3
InChIKeySOWBHEBEWMAUOP-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate

tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate (PubChem CID 90400792) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate
PubChem CID90400792
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Nametert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc3c(cc21)OCCO3
InChIInChI=1S/C23H26N4O5/c1-23(2,3)32-22(28)27-17-14-19-18(30-10-11-31-19)13-16(17)21(25-27)15-4-5-24-20(12-15)26-6-8-29-9-7-26/h4-5,12-14H,6-11H2,1-3H3
InChIKeySOWBHEBEWMAUOP-UHFFFAOYSA-N
XLogP3.49
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate (CID 90400792) is tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccnc(N3CCOCC3)c2)c2cc3c(cc21)OCCO3.
What is the InChIKey of tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate?
The InChIKey is SOWBHEBEWMAUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-23(2,3)32-22(28)27-17-14-19-18(30-10-11-31-19)13-16(17)21(25-27)15-4-5-24-20(12-15)26-6-8-29-9-7-26/h4-5,12-14H,6-11H2,1-3H3.
What are the key properties of tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate?
tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 90400792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).