5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one

C26H26N4O5S — CID 160973183

IUPAC5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC(=O)Cc1cccc(-c2ncc3c(n2)N2CCOCC2C(=O)N3Cc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H26N4O5S/c1-17(31)12-19-4-3-5-20(13-19)24-27-14-22-25(28-24)29-10-11-35-16-23(29)26(32)30(22)15-18-6-8-21(9-7-18)36(2,33)34/h3-9,13-14,23H,10-12,15-16H2,1-2H3
InChIKeySYNIAZMUWBDVOY-UHFFFAOYSA-N
MW506.58 g/mol
LogP2.43
Rot. Bonds6

About 5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one

5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one (PubChem CID 160973183) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one.

Molecular Properties

Compound Name5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
PubChem CID160973183
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC(=O)Cc1cccc(-c2ncc3c(n2)N2CCOCC2C(=O)N3Cc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H26N4O5S/c1-17(31)12-19-4-3-5-20(13-19)24-27-14-22-25(28-24)29-10-11-35-16-23(29)26(32)30(22)15-18-6-8-21(9-7-18)36(2,33)34/h3-9,13-14,23H,10-12,15-16H2,1-2H3
InChIKeySYNIAZMUWBDVOY-UHFFFAOYSA-N
XLogP2.43
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The IUPAC name of 5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one (CID 160973183) is 5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one.
What is the SMILES notation for 5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The canonical SMILES for 5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one is CC(=O)Cc1cccc(-c2ncc3c(n2)N2CCOCC2C(=O)N3Cc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The InChIKey is SYNIAZMUWBDVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-17(31)12-19-4-3-5-20(13-19)24-27-14-22-25(28-24)29-10-11-35-16-23(29)26(32)30(22)15-18-6-8-21(9-7-18)36(2,33)34/h3-9,13-14,23H,10-12,15-16H2,1-2H3.
What are the key properties of 5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one has a molecular weight of 506.58 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonylphenyl)methyl]-2-[3-(2-oxopropyl)phenyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one is sourced from PubChem (CID 160973183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).