tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate

C25H32N2O4 — CID 136981593

IUPACtert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate
SMILESCc1cccc(-c2cccc(N3CC[C@H](C(=O)OC(C)(C)C)[C@@H]4OCCC[C@H]43)n2)c1O
InChIInChI=1S/C25H32N2O4/c1-16-8-5-9-17(22(16)28)19-10-6-12-21(26-19)27-14-13-18(24(29)31-25(2,3)4)23-20(27)11-7-15-30-23/h5-6,8-10,12,18,20,23,28H,7,11,13-15H2,1-4H3/t18-,20+,23-/m0/s1
InChIKeyCSCAQZUIZAMTAF-NOXFTYBFSA-N
MW424.54 g/mol
LogP4.48
Rot. Bonds3

About tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate

tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate (PubChem CID 136981593) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate
PubChem CID136981593
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Nametert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate
SMILESCc1cccc(-c2cccc(N3CC[C@H](C(=O)OC(C)(C)C)[C@@H]4OCCC[C@H]43)n2)c1O
InChIInChI=1S/C25H32N2O4/c1-16-8-5-9-17(22(16)28)19-10-6-12-21(26-19)27-14-13-18(24(29)31-25(2,3)4)23-20(27)11-7-15-30-23/h5-6,8-10,12,18,20,23,28H,7,11,13-15H2,1-4H3/t18-,20+,23-/m0/s1
InChIKeyCSCAQZUIZAMTAF-NOXFTYBFSA-N
XLogP4.48
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate?
The IUPAC name of tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate (CID 136981593) is tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate.
What is the SMILES notation for tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate?
The canonical SMILES for tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate is Cc1cccc(-c2cccc(N3CC[C@H](C(=O)OC(C)(C)C)[C@@H]4OCCC[C@H]43)n2)c1O.
What is the InChIKey of tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate?
The InChIKey is CSCAQZUIZAMTAF-NOXFTYBFSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-16-8-5-9-17(22(16)28)19-10-6-12-21(26-19)27-14-13-18(24(29)31-25(2,3)4)23-20(27)11-7-15-30-23/h5-6,8-10,12,18,20,23,28H,7,11,13-15H2,1-4H3/t18-,20+,23-/m0/s1.
What are the key properties of tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate?
tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,8S,8aS)-5-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-8-carboxylate is sourced from PubChem (CID 136981593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).