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

C26H34N2O4 — CID 53300093

IUPACmethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCCCC1)C2
InChIInChI=1S/C26H34N2O4/c1-32-25(31)26-14-8-3-7-13-22(26)28(19-20-11-5-2-6-12-20)24(30)21(18-26)17-23(29)27-15-9-4-10-16-27/h2,5-6,11-13,21H,3-4,7-10,14-19H2,1H3/t21-,26+/m1/s1
InChIKeyQRNOYPQLHCXGHQ-RLWLMLJZSA-N
MW438.57 g/mol
LogP4.05
Rot. Bonds5

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

methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53300093) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
PubChem CID53300093
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Namemethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCCCC1)C2
InChIInChI=1S/C26H34N2O4/c1-32-25(31)26-14-8-3-7-13-22(26)28(19-20-11-5-2-6-12-20)24(30)21(18-26)17-23(29)27-15-9-4-10-16-27/h2,5-6,11-13,21H,3-4,7-10,14-19H2,1H3/t21-,26+/m1/s1
InChIKeyQRNOYPQLHCXGHQ-RLWLMLJZSA-N
XLogP4.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53300093) is methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCCCC1)C2.
What is the InChIKey of methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The InChIKey is QRNOYPQLHCXGHQ-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-32-25(31)26-14-8-3-7-13-22(26)28(19-20-11-5-2-6-12-20)24(30)21(18-26)17-23(29)27-15-9-4-10-16-27/h2,5-6,11-13,21H,3-4,7-10,14-19H2,1H3/t21-,26+/m1/s1.
What are the key properties of methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).