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

C37H38N2O4 — CID 53384034

IUPACmethyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-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(Cc3cccc4ccccc34)C1=CCC(C)(C)C2
InChIInChI=1S/C37H38N2O4/c1-36(2)19-18-32-37(24-36,35(42)43-3)21-29(20-33(40)38-22-27-14-8-12-25-10-4-6-16-30(25)27)34(41)39(32)23-28-15-9-13-26-11-5-7-17-31(26)28/h4-18,29H,19-24H2,1-3H3,(H,38,40)/t29-,37-/m1/s1
InChIKeyZSKKFRIUCNYFPM-DBLACVQGSA-N
MW574.72 g/mol
LogP6.91
Rot. Bonds7

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

methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53384034) has the molecular formula C37H38N2O4 and a molecular weight of 574.72 g/mol. Its IUPAC name is methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
PubChem CID53384034
Molecular FormulaC37H38N2O4
Molecular Weight574.72 g/mol
Exact Mass574.28
IUPAC Namemethyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-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(Cc3cccc4ccccc34)C1=CCC(C)(C)C2
InChIInChI=1S/C37H38N2O4/c1-36(2)19-18-32-37(24-36,35(42)43-3)21-29(20-33(40)38-22-27-14-8-12-25-10-4-6-16-30(25)27)34(41)39(32)23-28-15-9-13-26-11-5-7-17-31(26)28/h4-18,29H,19-24H2,1-3H3,(H,38,40)/t29-,37-/m1/s1
InChIKeyZSKKFRIUCNYFPM-DBLACVQGSA-N
XLogP6.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-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)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The IUPAC name of methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 53384034) is methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-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)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The canonical SMILES for methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-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(Cc3cccc4ccccc34)C1=CCC(C)(C)C2.
What is the InChIKey of methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The InChIKey is ZSKKFRIUCNYFPM-DBLACVQGSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-36(2)19-18-32-37(24-36,35(42)43-3)21-29(20-33(40)38-22-27-14-8-12-25-10-4-6-16-30(25)27)34(41)39(32)23-28-15-9-13-26-11-5-7-17-31(26)28/h4-18,29H,19-24H2,1-3H3,(H,38,40)/t29-,37-/m1/s1.
What are the key properties of methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 574.72 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53384034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).