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5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate

C28H37N3O4 — CID 139602298

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate
SMILESCCCCC(CCC)OC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1c(C(C)C)nn2ccccc12
InChIInChI=1S/C28H37N3O4/c1-8-10-14-20(13-9-2)35-28(33)23-19(6)29-18(5)22(27(32)34-7)25(23)24-21-15-11-12-16-31(21)30-26(24)17(3)4/h11-12,15-17,20H,8-10,13-14H2,1-7H3
InChIKeyAEKNLAZQOFWCNC-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.44
Rot. Bonds10

About 5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate

5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate (PubChem CID 139602298) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate
PubChem CID139602298
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate
SMILESCCCCC(CCC)OC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1c(C(C)C)nn2ccccc12
InChIInChI=1S/C28H37N3O4/c1-8-10-14-20(13-9-2)35-28(33)23-19(6)29-18(5)22(27(32)34-7)25(23)24-21-15-11-12-16-31(21)30-26(24)17(3)4/h11-12,15-17,20H,8-10,13-14H2,1-7H3
InChIKeyAEKNLAZQOFWCNC-UHFFFAOYSA-N
XLogP6.44
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate (CID 139602298) is 5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate is CCCCC(CCC)OC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1c(C(C)C)nn2ccccc12.
What is the InChIKey of 5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate?
The InChIKey is AEKNLAZQOFWCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-8-10-14-20(13-9-2)35-28(33)23-19(6)29-18(5)22(27(32)34-7)25(23)24-21-15-11-12-16-31(21)30-26(24)17(3)4/h11-12,15-17,20H,8-10,13-14H2,1-7H3.
What are the key properties of 5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate?
5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate has a molecular weight of 479.62 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-octan-4-yl 2,6-dimethyl-4-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 139602298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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