3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid

C25H27N3O6S — CID 123608390

IUPAC3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn(C)c(=O)c2)cc1CN1CC(C)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C25H27N3O6S/c1-16-6-7-18(21(13-24(30)31)19-8-10-27(3)23(29)12-19)11-20(16)15-28-14-17(2)34-25-22(35(28,32)33)5-4-9-26-25/h4-12,17,21H,13-15H2,1-3H3,(H,30,31)
InChIKeyXXWNAIROFABZMP-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.67
Rot. Bonds6

About 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid

3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid (PubChem CID 123608390) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
PubChem CID123608390
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn(C)c(=O)c2)cc1CN1CC(C)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C25H27N3O6S/c1-16-6-7-18(21(13-24(30)31)19-8-10-27(3)23(29)12-19)11-20(16)15-28-14-17(2)34-25-22(35(28,32)33)5-4-9-26-25/h4-12,17,21H,13-15H2,1-3H3,(H,30,31)
InChIKeyXXWNAIROFABZMP-UHFFFAOYSA-N
XLogP2.67
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
The IUPAC name of 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid (CID 123608390) is 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
The canonical SMILES for 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid is Cc1ccc(C(CC(=O)O)c2ccn(C)c(=O)c2)cc1CN1CC(C)Oc2ncccc2S1(=O)=O.
What is the InChIKey of 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
The InChIKey is XXWNAIROFABZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-16-6-7-18(21(13-24(30)31)19-8-10-27(3)23(29)12-19)11-20(16)15-28-14-17(2)34-25-22(35(28,32)33)5-4-9-26-25/h4-12,17,21H,13-15H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid has a molecular weight of 497.57 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid is sourced from PubChem (CID 123608390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).