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

C32H38N2O4 — CID 53300082

IUPACmethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCC(c3ccccc3)CC1)C2
InChIInChI=1S/C32H38N2O4/c1-38-31(37)32-18-10-4-9-15-28(32)34(23-24-11-5-2-6-12-24)30(36)27(22-32)21-29(35)33-19-16-26(17-20-33)25-13-7-3-8-14-25/h2-3,5-8,11-15,26-27H,4,9-10,16-23H2,1H3/t27-,32+/m1/s1
InChIKeyCRAZWLSOQKVTDT-ZUKKLESISA-N
MW514.67 g/mol
LogP5.45
Rot. Bonds6

About methyl (3S,4aS)-1-benzyl-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-benzyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53300082) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is methyl (3S,4aS)-1-benzyl-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 Namemethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
PubChem CID53300082
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Namemethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCC(c3ccccc3)CC1)C2
InChIInChI=1S/C32H38N2O4/c1-38-31(37)32-18-10-4-9-15-28(32)34(23-24-11-5-2-6-12-24)30(36)27(22-32)21-29(35)33-19-16-26(17-20-33)25-13-7-3-8-14-25/h2-3,5-8,11-15,26-27H,4,9-10,16-23H2,1H3/t27-,32+/m1/s1
InChIKeyCRAZWLSOQKVTDT-ZUKKLESISA-N
XLogP5.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-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-(4-phenylpiperidin-1-yl)ethyl]-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-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53300082) is methyl (3S,4aS)-1-benzyl-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-benzyl-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-benzyl-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(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCC(c3ccccc3)CC1)C2.
What is the InChIKey of methyl (3S,4aS)-1-benzyl-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 CRAZWLSOQKVTDT-ZUKKLESISA-N. The full InChI is InChI=1S/C32H38N2O4/c1-38-31(37)32-18-10-4-9-15-28(32)34(23-24-11-5-2-6-12-24)30(36)27(22-32)21-29(35)33-19-16-26(17-20-33)25-13-7-3-8-14-25/h2-3,5-8,11-15,26-27H,4,9-10,16-23H2,1H3/t27-,32+/m1/s1.
What are the key properties of methyl (3S,4aS)-1-benzyl-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-benzyl-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 514.67 g/mol, XLogP of 5.45, 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-benzyl-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 53300082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).