methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

C29H48N2O6 — CID 56589298

IUPACmethyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCOCC2)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C29H48N2O6/c1-7-8-9-10-11-12-13-31-23-19-24(28(3,4)5)37-21(2)29(23,27(34)35-6)20-22(26(31)33)18-25(32)30-14-16-36-17-15-30/h19,21-22,24H,7-18,20H2,1-6H3/t21-,22+,24-,29+/m1/s1
InChIKeyKRGMLRDATWXXMV-LIZCUVOQSA-N
MW520.71 g/mol
LogP4.32
Rot. Bonds10

About methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 56589298) has the molecular formula C29H48N2O6 and a molecular weight of 520.71 g/mol. Its IUPAC name is methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
PubChem CID56589298
Molecular FormulaC29H48N2O6
Molecular Weight520.71 g/mol
Exact Mass520.35
IUPAC Namemethyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCOCC2)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C29H48N2O6/c1-7-8-9-10-11-12-13-31-23-19-24(28(3,4)5)37-21(2)29(23,27(34)35-6)20-22(26(31)33)18-25(32)30-14-16-36-17-15-30/h19,21-22,24H,7-18,20H2,1-6H3/t21-,22+,24-,29+/m1/s1
InChIKeyKRGMLRDATWXXMV-LIZCUVOQSA-N
XLogP4.32
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 56589298) is methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is CCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCOCC2)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C.
What is the InChIKey of methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The InChIKey is KRGMLRDATWXXMV-LIZCUVOQSA-N. The full InChI is InChI=1S/C29H48N2O6/c1-7-8-9-10-11-12-13-31-23-19-24(28(3,4)5)37-21(2)29(23,27(34)35-6)20-22(26(31)33)18-25(32)30-14-16-36-17-15-30/h19,21-22,24H,7-18,20H2,1-6H3/t21-,22+,24-,29+/m1/s1.
What are the key properties of methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 520.71 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aR,5R,7R)-7-tert-butyl-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 56589298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).