(8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane

C35H36N4O7 — CID 157277766

IUPAC(8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane
SMILESC.O=C1OC[C@H]2CN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CCN12.O=Cc1ccc([C@H]2COc3cccnc3O2)cc1
InChIInChI=1S/C20H21N3O4.C14H11NO3.CH4/c24-20-23-9-8-22(11-16(23)12-26-20)10-14-3-5-15(6-4-14)18-13-25-17-2-1-7-21-19(17)27-18;16-8-10-3-5-11(6-4-10)13-9-17-12-2-1-7-15-14(12)18-13;/h1-7,16,18H,8-13H2;1-8,13H,9H2;1H4/t16-,18-;13-;/m11./s1
InChIKeyAZHODCSYNAJSRE-XHKXHDOLSA-N
MW624.69 g/mol
LogP5.27
Rot. Bonds5

About (8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane

(8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane (PubChem CID 157277766) has the molecular formula C35H36N4O7 and a molecular weight of 624.69 g/mol. Its IUPAC name is (8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane.

Molecular Properties

Compound Name(8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane
PubChem CID157277766
Molecular FormulaC35H36N4O7
Molecular Weight624.69 g/mol
Exact Mass624.26
IUPAC Name(8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane
SMILESC.O=C1OC[C@H]2CN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CCN12.O=Cc1ccc([C@H]2COc3cccnc3O2)cc1
InChIInChI=1S/C20H21N3O4.C14H11NO3.CH4/c24-20-23-9-8-22(11-16(23)12-26-20)10-14-3-5-15(6-4-14)18-13-25-17-2-1-7-21-19(17)27-18;16-8-10-3-5-11(6-4-10)13-9-17-12-2-1-7-15-14(12)18-13;/h1-7,16,18H,8-13H2;1-8,13H,9H2;1H4/t16-,18-;13-;/m11./s1
InChIKeyAZHODCSYNAJSRE-XHKXHDOLSA-N
XLogP5.27
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane?
The IUPAC name of (8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane (CID 157277766) is (8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane.
What is the SMILES notation for (8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane?
The canonical SMILES for (8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane is C.O=C1OC[C@H]2CN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CCN12.O=Cc1ccc([C@H]2COc3cccnc3O2)cc1.
What is the InChIKey of (8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane?
The InChIKey is AZHODCSYNAJSRE-XHKXHDOLSA-N. The full InChI is InChI=1S/C20H21N3O4.C14H11NO3.CH4/c24-20-23-9-8-22(11-16(23)12-26-20)10-14-3-5-15(6-4-14)18-13-25-17-2-1-7-21-19(17)27-18;16-8-10-3-5-11(6-4-10)13-9-17-12-2-1-7-15-14(12)18-13;/h1-7,16,18H,8-13H2;1-8,13H,9H2;1H4/t16-,18-;13-;/m11./s1.
What are the key properties of (8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane?
(8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane has a molecular weight of 624.69 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane is sourced from PubChem (CID 157277766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).