methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

C29H34N2O4S — CID 53301047

About methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53301047) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• PubChem CID: 53301047
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• SMILES: COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCSCC1)C2
• InChI: InChI=1S/C29H34N2O4S/c1-35-28(34)29-13-6-2-3-12-25(29)31(20-22-10-7-9-21-8-4-5-11-24(21)22)27(33)23(19-29)18-26(32)30-14-16-36-17-15-30/h4-5,7-12,23H,2-3,6,13-20H2,1H3/t23-,29+/m1/s1
• InChIKey: MDOJXAWRWOEPFN-BTYSJIOQSA-N
• XLogP: 4.77
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The IUPAC name of methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53301047) is methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

What is the SMILES notation for methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The canonical SMILES for methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCSCC1)C2.

What is the InChIKey of methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The InChIKey is MDOJXAWRWOEPFN-BTYSJIOQSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-35-28(34)29-13-6-2-3-12-25(29)31(20-22-10-7-9-21-8-4-5-11-24(21)22)27(33)23(19-29)18-26(32)30-14-16-36-17-15-30/h4-5,7-12,23H,2-3,6,13-20H2,1H3/t23-,29+/m1/s1.

What are the key properties of methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 506.67 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53301047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).