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

C26H34N2O4 — CID 53383933

IUPACmethyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)N3CCCC3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2
InChIInChI=1S/C26H34N2O4/c1-25(2)12-11-21-26(18-25,24(31)32-3)16-20(15-22(29)27-13-7-8-14-27)23(30)28(21)17-19-9-5-4-6-10-19/h4-6,9-11,20H,7-8,12-18H2,1-3H3/t20-,26-/m1/s1
InChIKeyDBVKCOGHAPEGNJ-FQRUVTKNSA-N
MW438.57 g/mol
LogP3.91
Rot. Bonds5

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

methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53383933) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-pyrrolidin-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-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate
PubChem CID53383933
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Namemethyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)N3CCCC3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2
InChIInChI=1S/C26H34N2O4/c1-25(2)12-11-21-26(18-25,24(31)32-3)16-20(15-22(29)27-13-7-8-14-27)23(30)28(21)17-19-9-5-4-6-10-19/h4-6,9-11,20H,7-8,12-18H2,1-3H3/t20-,26-/m1/s1
InChIKeyDBVKCOGHAPEGNJ-FQRUVTKNSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 53383933) is methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate is COC(=O)[C@@]12C[C@@H](CC(=O)N3CCCC3)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-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The InChIKey is DBVKCOGHAPEGNJ-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-25(2)12-11-21-26(18-25,24(31)32-3)16-20(15-22(29)27-13-7-8-14-27)23(30)28(21)17-19-9-5-4-6-10-19/h4-6,9-11,20H,7-8,12-18H2,1-3H3/t20-,26-/m1/s1.
What are the key properties of methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 3.91, 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-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53383933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).