6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile

C26H22N6O5 — CID 137200762

IUPAC6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(-c2cccc(CN3C[C@@H]4CN(c5ccc6c(n5)NC(=O)CO6)C(=O)O[C@H]4C3)c2O)n1
InChIInChI=1S/C26H22N6O5/c27-9-17-4-2-6-19(28-17)18-5-1-3-15(24(18)34)10-31-11-16-12-32(26(35)37-21(16)13-31)22-8-7-20-25(29-22)30-23(33)14-36-20/h1-8,16,21,34H,10-14H2,(H,29,30,33)/t16-,21+/m1/s1
InChIKeyGLXBKEQRRSWEPO-IERDGZPVSA-N
MW498.50 g/mol
LogP2.51
Rot. Bonds4

About 6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile

6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile (PubChem CID 137200762) has the molecular formula C26H22N6O5 and a molecular weight of 498.50 g/mol. Its IUPAC name is 6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile
PubChem CID137200762
Molecular FormulaC26H22N6O5
Molecular Weight498.50 g/mol
Exact Mass498.17
IUPAC Name6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(-c2cccc(CN3C[C@@H]4CN(c5ccc6c(n5)NC(=O)CO6)C(=O)O[C@H]4C3)c2O)n1
InChIInChI=1S/C26H22N6O5/c27-9-17-4-2-6-19(28-17)18-5-1-3-15(24(18)34)10-31-11-16-12-32(26(35)37-21(16)13-31)22-8-7-20-25(29-22)30-23(33)14-36-20/h1-8,16,21,34H,10-14H2,(H,29,30,33)/t16-,21+/m1/s1
InChIKeyGLXBKEQRRSWEPO-IERDGZPVSA-N
XLogP2.51
TPSA140.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile (CID 137200762) is 6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile is N#Cc1cccc(-c2cccc(CN3C[C@@H]4CN(c5ccc6c(n5)NC(=O)CO6)C(=O)O[C@H]4C3)c2O)n1.
What is the InChIKey of 6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile?
The InChIKey is GLXBKEQRRSWEPO-IERDGZPVSA-N. The full InChI is InChI=1S/C26H22N6O5/c27-9-17-4-2-6-19(28-17)18-5-1-3-15(24(18)34)10-31-11-16-12-32(26(35)37-21(16)13-31)22-8-7-20-25(29-22)30-23(33)14-36-20/h1-8,16,21,34H,10-14H2,(H,29,30,33)/t16-,21+/m1/s1.
What are the key properties of 6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile?
6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile has a molecular weight of 498.50 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(4aR,7aR)-2-oxo-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-e][1,3]oxazin-6-yl]methyl]-2-hydroxyphenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 137200762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).