methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

C33H36N2O4 — CID 53383915

IUPACmethyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)NCc3cccc4ccccc34)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2
InChIInChI=1S/C33H36N2O4/c1-32(2)17-16-28-33(22-32,31(38)39-3)19-26(30(37)35(28)21-23-10-5-4-6-11-23)18-29(36)34-20-25-14-9-13-24-12-7-8-15-27(24)25/h4-16,26H,17-22H2,1-3H3,(H,34,36)/t26-,33-/m1/s1
InChIKeyCTDJHENRCPWLLU-UTONBFNKSA-N
MW524.66 g/mol
LogP5.76
Rot. Bonds7

About methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53383915) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
PubChem CID53383915
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Namemethyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)NCc3cccc4ccccc34)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2
InChIInChI=1S/C33H36N2O4/c1-32(2)17-16-28-33(22-32,31(38)39-3)19-26(30(37)35(28)21-23-10-5-4-6-11-23)18-29(36)34-20-25-14-9-13-24-12-7-8-15-27(24)25/h4-16,26H,17-22H2,1-3H3,(H,34,36)/t26-,33-/m1/s1
InChIKeyCTDJHENRCPWLLU-UTONBFNKSA-N
XLogP5.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-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-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The IUPAC name of methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 53383915) is methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The canonical SMILES for methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is COC(=O)[C@@]12C[C@@H](CC(=O)NCc3cccc4ccccc34)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2.
What is the InChIKey of methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The InChIKey is CTDJHENRCPWLLU-UTONBFNKSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-32(2)17-16-28-33(22-32,31(38)39-3)19-26(30(37)35(28)21-23-10-5-4-6-11-23)18-29(36)34-20-25-14-9-13-24-12-7-8-15-27(24)25/h4-16,26H,17-22H2,1-3H3,(H,34,36)/t26-,33-/m1/s1.
What are the key properties of methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 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-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53383915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).