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

C36H40N2O4 — CID 53301045

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

methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53301045) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-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-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• PubChem CID: 53301045
• Molecular Formula: C36H40N2O4
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.30
• IUPAC Name: methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• SMILES: COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCC(c3ccccc3)CC1)C2
• InChI: InChI=1S/C36H40N2O4/c1-42-35(41)36-20-9-3-6-17-32(36)38(25-29-15-10-14-28-13-7-8-16-31(28)29)34(40)30(24-36)23-33(39)37-21-18-27(19-22-37)26-11-4-2-5-12-26/h2,4-5,7-8,10-17,27,30H,3,6,9,18-25H2,1H3/t30-,36+/m1/s1
• InChIKey: CQIANRXBGAELME-GERKYKROSA-N
• XLogP: 6.60
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-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-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53301045) is methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-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-(4-phenylpiperidin-1-yl)ethyl]-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-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCC(c3ccccc3)CC1)C2.

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

The InChIKey is CQIANRXBGAELME-GERKYKROSA-N. The full InChI is InChI=1S/C36H40N2O4/c1-42-35(41)36-20-9-3-6-17-32(36)38(25-29-15-10-14-28-13-7-8-16-31(28)29)34(40)30(24-36)23-33(39)37-21-18-27(19-22-37)26-11-4-2-5-12-26/h2,4-5,7-8,10-17,27,30H,3,6,9,18-25H2,1H3/t30-,36+/m1/s1.

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

methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 564.73 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53301045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).