3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one

C21H29N5O2 — CID 134823038

IUPAC3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one
SMILESO=C1C=C(C2CCC3NNC(c4cc(N5CCOCC5)ncn4)C3C2)CCC1
InChIInChI=1S/C21H29N5O2/c27-16-3-1-2-14(10-16)15-4-5-18-17(11-15)21(25-24-18)19-12-20(23-13-22-19)26-6-8-28-9-7-26/h10,12-13,15,17-18,21,24-25H,1-9,11H2
InChIKeyOSNOXLABRRJVBP-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.93
Rot. Bonds3

About 3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one

3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one (PubChem CID 134823038) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one
PubChem CID134823038
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one
SMILESO=C1C=C(C2CCC3NNC(c4cc(N5CCOCC5)ncn4)C3C2)CCC1
InChIInChI=1S/C21H29N5O2/c27-16-3-1-2-14(10-16)15-4-5-18-17(11-15)21(25-24-18)19-12-20(23-13-22-19)26-6-8-28-9-7-26/h10,12-13,15,17-18,21,24-25H,1-9,11H2
InChIKeyOSNOXLABRRJVBP-UHFFFAOYSA-N
XLogP1.93
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one?
The IUPAC name of 3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one (CID 134823038) is 3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one is O=C1C=C(C2CCC3NNC(c4cc(N5CCOCC5)ncn4)C3C2)CCC1.
What is the InChIKey of 3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one?
The InChIKey is OSNOXLABRRJVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c27-16-3-1-2-14(10-16)15-4-5-18-17(11-15)21(25-24-18)19-12-20(23-13-22-19)26-6-8-28-9-7-26/h10,12-13,15,17-18,21,24-25H,1-9,11H2.
What are the key properties of 3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one?
3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one has a molecular weight of 383.50 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 134823038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).