ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

C33H44N2O4 — CID 53299990

IUPACethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)C[C@@]2(C(=O)OCC)CCCC=C12
InChIInChI=1S/C33H44N2O4/c1-3-5-6-7-8-13-21-35-29-19-11-12-20-33(29,32(38)39-4-2)23-27(31(35)37)22-30(36)34-24-26-17-14-16-25-15-9-10-18-28(25)26/h9-10,14-19,27H,3-8,11-13,20-24H2,1-2H3,(H,34,36)/t27-,33+/m1/s1
InChIKeyFISNNXDJGQACOP-SYBRLPANSA-N
MW532.73 g/mol
LogP6.67
Rot. Bonds13

About ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53299990) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID53299990
Molecular FormulaC33H44N2O4
Molecular Weight532.73 g/mol
Exact Mass532.33
IUPAC Nameethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)C[C@@]2(C(=O)OCC)CCCC=C12
InChIInChI=1S/C33H44N2O4/c1-3-5-6-7-8-13-21-35-29-19-11-12-20-33(29,32(38)39-4-2)23-27(31(35)37)22-30(36)34-24-26-17-14-16-25-15-9-10-18-28(25)26/h9-10,14-19,27H,3-8,11-13,20-24H2,1-2H3,(H,34,36)/t27-,33+/m1/s1
InChIKeyFISNNXDJGQACOP-SYBRLPANSA-N
XLogP6.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53299990) is ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)C[C@@]2(C(=O)OCC)CCCC=C12.
What is the InChIKey of ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The InChIKey is FISNNXDJGQACOP-SYBRLPANSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-3-5-6-7-8-13-21-35-29-19-11-12-20-33(29,32(38)39-4-2)23-27(31(35)37)22-30(36)34-24-26-17-14-16-25-15-9-10-18-28(25)26/h9-10,14-19,27H,3-8,11-13,20-24H2,1-2H3,(H,34,36)/t27-,33+/m1/s1.
What are the key properties of ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 532.73 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53299990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).