[(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate

C26H32N2O4 — CID 123749413

IUPAC[(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate
SMILESO=C(Cc1ccc2ccccc2c1)NOC(=O)CCCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C26H32N2O4/c29-24(18-19-14-15-20-7-1-2-9-22(20)17-19)27-32-26(31)13-5-12-25(30)28-16-6-10-21-8-3-4-11-23(21)28/h1-2,7,9,14-15,17,21,23H,3-6,8,10-13,16,18H2,(H,27,29)
InChIKeyIYSNNYADSPAIDW-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.31
Rot. Bonds6

About [(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate

[(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate (PubChem CID 123749413) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate.

Molecular Properties

Compound Name[(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate
PubChem CID123749413
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name[(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate
SMILESO=C(Cc1ccc2ccccc2c1)NOC(=O)CCCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C26H32N2O4/c29-24(18-19-14-15-20-7-1-2-9-22(20)17-19)27-32-26(31)13-5-12-25(30)28-16-6-10-21-8-3-4-11-23(21)28/h1-2,7,9,14-15,17,21,23H,3-6,8,10-13,16,18H2,(H,27,29)
InChIKeyIYSNNYADSPAIDW-UHFFFAOYSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 8573697
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
CID 158776453
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide
CID 66794498
(2R)-2-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoyl]amino]-2-phenylacetic acid
CID 140621586
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
3-amino-N-[[1-(3-naphthalen-2-ylpropanoyl)piperidin-2-yl]methyl]propanamide
CID 120579103
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-5-oxopentanamide
CID 66794984
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-benzyl-N-methyl-5-oxopentanamide
CID 66794666
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone
CID 110006974
1-O-(cyclohexylmethyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717151
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794938

Frequently Asked Questions

What is the IUPAC name of [(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate?
The IUPAC name of [(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate (CID 123749413) is [(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate.
What is the SMILES notation for [(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate?
The canonical SMILES for [(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate is O=C(Cc1ccc2ccccc2c1)NOC(=O)CCCC(=O)N1CCCC2CCCCC21.
What is the InChIKey of [(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate?
The InChIKey is IYSNNYADSPAIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c29-24(18-19-14-15-20-7-1-2-9-22(20)17-19)27-32-26(31)13-5-12-25(30)28-16-6-10-21-8-3-4-11-23(21)28/h1-2,7,9,14-15,17,21,23H,3-6,8,10-13,16,18H2,(H,27,29).
What are the key properties of [(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate?
[(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate has a molecular weight of 436.55 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-naphthalen-2-ylacetyl)amino] 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoate is sourced from PubChem (CID 123749413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).