methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

C18H24N2O4 — CID 124872476

IUPACmethyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)Cc2ccc(C)nc2)O1
InChIInChI=1S/C18H24N2O4/c1-11-4-6-13(10-19-11)8-17(21)20-12(2)5-7-15-14(20)9-16(24-15)18(22)23-3/h4,6,10,12,14-16H,5,7-9H2,1-3H3/t12-,14-,15-,16+/m1/s1
InChIKeyRJPMXCZGAFPYBB-MIGQKNRLSA-N
MW332.40 g/mol
LogP1.64
Rot. Bonds3

About methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (PubChem CID 124872476) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
PubChem CID124872476
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)Cc2ccc(C)nc2)O1
InChIInChI=1S/C18H24N2O4/c1-11-4-6-13(10-19-11)8-17(21)20-12(2)5-7-15-14(20)9-16(24-15)18(22)23-3/h4,6,10,12,14-16H,5,7-9H2,1-3H3/t12-,14-,15-,16+/m1/s1
InChIKeyRJPMXCZGAFPYBB-MIGQKNRLSA-N
XLogP1.64
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (CID 124872476) is methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)Cc2ccc(C)nc2)O1.
What is the InChIKey of methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The InChIKey is RJPMXCZGAFPYBB-MIGQKNRLSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11-4-6-13(10-19-11)8-17(21)20-12(2)5-7-15-14(20)9-16(24-15)18(22)23-3/h4,6,10,12,14-16H,5,7-9H2,1-3H3/t12-,14-,15-,16+/m1/s1.
What are the key properties of methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 124872476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).