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

C29H42N2O4 — CID 53299997

IUPACethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OCC)CCCC=C12
InChIInChI=1S/C29H42N2O4/c1-3-5-6-7-8-14-19-31-25-17-12-13-18-29(25,28(34)35-4-2)21-24(27(31)33)20-26(32)30-22-23-15-10-9-11-16-23/h9-11,15-17,24H,3-8,12-14,18-22H2,1-2H3,(H,30,32)/t24-,29+/m1/s1
InChIKeyKPFUIWSTMKQLNE-GIGWZHCTSA-N
MW482.67 g/mol
LogP5.52
Rot. Bonds13

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

ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53299997) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID53299997
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Nameethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OCC)CCCC=C12
InChIInChI=1S/C29H42N2O4/c1-3-5-6-7-8-14-19-31-25-17-12-13-18-29(25,28(34)35-4-2)21-24(27(31)33)20-26(32)30-22-23-15-10-9-11-16-23/h9-11,15-17,24H,3-8,12-14,18-22H2,1-2H3,(H,30,32)/t24-,29+/m1/s1
InChIKeyKPFUIWSTMKQLNE-GIGWZHCTSA-N
XLogP5.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.52
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-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53299997) is ethyl (3S,4aS)-3-[2-(benzylamino)-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-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OCC)CCCC=C12.
What is the InChIKey of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The InChIKey is KPFUIWSTMKQLNE-GIGWZHCTSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-3-5-6-7-8-14-19-31-25-17-12-13-18-29(25,28(34)35-4-2)21-24(27(31)33)20-26(32)30-22-23-15-10-9-11-16-23/h9-11,15-17,24H,3-8,12-14,18-22H2,1-2H3,(H,30,32)/t24-,29+/m1/s1.
What are the key properties of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 482.67 g/mol, XLogP of 5.52, 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-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53299997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).