methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate

C27H36N2O4 — CID 53383930

IUPACmethyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2
InChIInChI=1S/C27H36N2O4/c1-26(2)13-12-22-27(19-26,25(32)33-3)17-21(16-23(30)28-14-8-5-9-15-28)24(31)29(22)18-20-10-6-4-7-11-20/h4,6-7,10-12,21H,5,8-9,13-19H2,1-3H3/t21-,27-/m1/s1
InChIKeyYHNHNNDSJJDHNP-JIPXPUAJSA-N
MW452.60 g/mol
LogP4.30
Rot. Bonds5

About methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate

methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53383930) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate
PubChem CID53383930
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Namemethyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2
InChIInChI=1S/C27H36N2O4/c1-26(2)13-12-22-27(19-26,25(32)33-3)17-21(16-23(30)28-14-8-5-9-15-28)24(31)29(22)18-20-10-6-4-7-11-20/h4,6-7,10-12,21H,5,8-9,13-19H2,1-3H3/t21-,27-/m1/s1
InChIKeyYHNHNNDSJJDHNP-JIPXPUAJSA-N
XLogP4.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The IUPAC name of methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 53383930) is methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The canonical SMILES for methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate is COC(=O)[C@@]12C[C@@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2.
What is the InChIKey of methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The InChIKey is YHNHNNDSJJDHNP-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-26(2)13-12-22-27(19-26,25(32)33-3)17-21(16-23(30)28-14-8-5-9-15-28)24(31)29(22)18-20-10-6-4-7-11-20/h4,6-7,10-12,21H,5,8-9,13-19H2,1-3H3/t21-,27-/m1/s1.
What are the key properties of methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53383930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).