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

C33H48N2O4 — CID 53300105

IUPACmethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@H](CC(=O)N2CCC(c3ccccc3)CC2)C[C@@]2(C(=O)OC)CCCCC=C12
InChIInChI=1S/C33H48N2O4/c1-3-4-5-6-7-14-21-35-29-17-12-9-13-20-33(29,32(38)39-2)25-28(31(35)37)24-30(36)34-22-18-27(19-23-34)26-15-10-8-11-16-26/h8,10-11,15-17,27-28H,3-7,9,12-14,18-25H2,1-2H3/t28-,33+/m1/s1
InChIKeyOOPNAIKVUWRSLD-YDYNHKSESA-N
MW536.76 g/mol
LogP6.61
Rot. Bonds11

About methyl (3S,4aS)-1-octyl-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-octyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53300105) has the molecular formula C33H48N2O4 and a molecular weight of 536.76 g/mol. Its IUPAC name is methyl (3S,4aS)-1-octyl-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-octyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
PubChem CID53300105
Molecular FormulaC33H48N2O4
Molecular Weight536.76 g/mol
Exact Mass536.36
IUPAC Namemethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@H](CC(=O)N2CCC(c3ccccc3)CC2)C[C@@]2(C(=O)OC)CCCCC=C12
InChIInChI=1S/C33H48N2O4/c1-3-4-5-6-7-14-21-35-29-17-12-9-13-20-33(29,32(38)39-2)25-28(31(35)37)24-30(36)34-22-18-27(19-23-34)26-15-10-8-11-16-26/h8,10-11,15-17,27-28H,3-7,9,12-14,18-25H2,1-2H3/t28-,33+/m1/s1
InChIKeyOOPNAIKVUWRSLD-YDYNHKSESA-N
XLogP6.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (3S,4aS)-1-octyl-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-octyl-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-octyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53300105) is methyl (3S,4aS)-1-octyl-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-octyl-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-octyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCC(c3ccccc3)CC2)C[C@@]2(C(=O)OC)CCCCC=C12.
What is the InChIKey of methyl (3S,4aS)-1-octyl-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 OOPNAIKVUWRSLD-YDYNHKSESA-N. The full InChI is InChI=1S/C33H48N2O4/c1-3-4-5-6-7-14-21-35-29-17-12-9-13-20-33(29,32(38)39-2)25-28(31(35)37)24-30(36)34-22-18-27(19-23-34)26-15-10-8-11-16-26/h8,10-11,15-17,27-28H,3-7,9,12-14,18-25H2,1-2H3/t28-,33+/m1/s1.
What are the key properties of methyl (3S,4aS)-1-octyl-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-octyl-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 536.76 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aS)-1-octyl-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 53300105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).