methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

C30H48N2O5 — CID 56589336

IUPACmethyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCCC2)C[C@@]2(C(=O)OC)C1=C[C@H](C1CCCC1)O[C@@H]2C
InChIInChI=1S/C30H48N2O5/c1-4-5-6-7-8-11-18-32-26-20-25(23-14-9-10-15-23)37-22(2)30(26,29(35)36-3)21-24(28(32)34)19-27(33)31-16-12-13-17-31/h20,22-25H,4-19,21H2,1-3H3/t22-,24+,25-,30+/m1/s1
InChIKeyCSQFEJRWENNGSC-RFFSZZMTSA-N
MW516.72 g/mol
LogP5.23
Rot. Bonds11

About methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 56589336) has the molecular formula C30H48N2O5 and a molecular weight of 516.72 g/mol. Its IUPAC name is methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
PubChem CID56589336
Molecular FormulaC30H48N2O5
Molecular Weight516.72 g/mol
Exact Mass516.36
IUPAC Namemethyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCCC2)C[C@@]2(C(=O)OC)C1=C[C@H](C1CCCC1)O[C@@H]2C
InChIInChI=1S/C30H48N2O5/c1-4-5-6-7-8-11-18-32-26-20-25(23-14-9-10-15-23)37-22(2)30(26,29(35)36-3)21-24(28(32)34)19-27(33)31-16-12-13-17-31/h20,22-25H,4-19,21H2,1-3H3/t22-,24+,25-,30+/m1/s1
InChIKeyCSQFEJRWENNGSC-RFFSZZMTSA-N
XLogP5.23
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-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,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 56589336) is methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is CCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCCC2)C[C@@]2(C(=O)OC)C1=C[C@H](C1CCCC1)O[C@@H]2C.
What is the InChIKey of methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The InChIKey is CSQFEJRWENNGSC-RFFSZZMTSA-N. The full InChI is InChI=1S/C30H48N2O5/c1-4-5-6-7-8-11-18-32-26-20-25(23-14-9-10-15-23)37-22(2)30(26,29(35)36-3)21-24(28(32)34)19-27(33)31-16-12-13-17-31/h20,22-25H,4-19,21H2,1-3H3/t22-,24+,25-,30+/m1/s1.
What are the key properties of methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 516.72 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aR,5R,7S)-7-cyclopentyl-5-methyl-1-octyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 56589336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).