(2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one

C14H20N4O2 — CID 157049304

IUPAC(2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESC[C@@H]1COCCN1c1cc2n(n1)[C@@H]1CCC[C@@H]1NC2=O
InChIInChI=1S/C14H20N4O2/c1-9-8-20-6-5-17(9)13-7-12-14(19)15-10-3-2-4-11(10)18(12)16-13/h7,9-11H,2-6,8H2,1H3,(H,15,19)/t9-,10+,11-/m1/s1
InChIKeyLQBRZKIUSVUXJP-OUAUKWLOSA-N
MW276.34 g/mol
LogP0.95
Rot. Bonds1

About (2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one

(2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (PubChem CID 157049304) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name(2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
PubChem CID157049304
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESC[C@@H]1COCCN1c1cc2n(n1)[C@@H]1CCC[C@@H]1NC2=O
InChIInChI=1S/C14H20N4O2/c1-9-8-20-6-5-17(9)13-7-12-14(19)15-10-3-2-4-11(10)18(12)16-13/h7,9-11H,2-6,8H2,1H3,(H,15,19)/t9-,10+,11-/m1/s1
InChIKeyLQBRZKIUSVUXJP-OUAUKWLOSA-N
XLogP0.95
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one with MolForge

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Related Compounds

(R)-7-isopropyl-2-((R)-3-methylmorpholino)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 157049303
(7R)-7-cyclopropyl-2-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 163276606
(R)-7'-cyclopropyl-2'-((R)-3-methylmorpholino)-7'H-spiro[cyclopropane-1,6'-pyrazolo[1,5-a]pyrazin]-4'(5'H)-one
CID 163276635
(6S,7R)-7-cyclopropyl-6-methyl-2-((R)-3-methylmorpholino)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 163276641
(S)-7-(2-hydroxypropan-2-yl)-2-((R)-3-methylmorpholino)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 163276666
(S)-2-((R)-3-methylmorpholino)-7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 163276679
(R)-2-((R)-3-methylmorpholino)-6-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 163276686
(6S,7R)-6,7-dicyclopropyl-2-((R)-3-methylmorpholino)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 163276692
(R)-7-(tert-butyl)-2-((R)-3-methylmorpholino)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 163276696
(R)-7-cyclobutyl-2-((R)-3-methylmorpholino)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 163276705
(R)-7-cyclopentyl-2-((R)-3-methylmorpholino)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 163276709
(7R)-2-morpholin-4-yl-7-propan-2-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 168273898

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The IUPAC name of (2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (CID 157049304) is (2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.
What is the SMILES notation for (2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The canonical SMILES for (2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is C[C@@H]1COCCN1c1cc2n(n1)[C@@H]1CCC[C@@H]1NC2=O.
What is the InChIKey of (2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The InChIKey is LQBRZKIUSVUXJP-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-9-8-20-6-5-17(9)13-7-12-14(19)15-10-3-2-4-11(10)18(12)16-13/h7,9-11H,2-6,8H2,1H3,(H,15,19)/t9-,10+,11-/m1/s1.
What are the key properties of (2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
(2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one has a molecular weight of 276.34 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-11-[(3R)-3-methylmorpholin-4-yl]-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is sourced from PubChem (CID 157049304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).