4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal

C23H31NO2 — CID 118900016

IUPAC4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal
SMILESO=CCCC[C@@H]1CCc2cc([C@H]3CC[C@]4(CCCC(=O)N4)C3)ccc2C1
InChIInChI=1S/C23H31NO2/c25-13-2-1-4-17-6-7-19-15-20(9-8-18(19)14-17)21-10-12-23(16-21)11-3-5-22(26)24-23/h8-9,13,15,17,21H,1-7,10-12,14,16H2,(H,24,26)/t17-,21+,23-/m1/s1
InChIKeyZFEPOJTZAVXEAR-FRGLQRNOSA-N
MW353.51 g/mol
LogP4.47
Rot. Bonds5

About 4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal

4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal (PubChem CID 118900016) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal.

Molecular Properties

Compound Name4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal
PubChem CID118900016
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal
SMILESO=CCCC[C@@H]1CCc2cc([C@H]3CC[C@]4(CCCC(=O)N4)C3)ccc2C1
InChIInChI=1S/C23H31NO2/c25-13-2-1-4-17-6-7-19-15-20(9-8-18(19)14-17)21-10-12-23(16-21)11-3-5-22(26)24-23/h8-9,13,15,17,21H,1-7,10-12,14,16H2,(H,24,26)/t17-,21+,23-/m1/s1
InChIKeyZFEPOJTZAVXEAR-FRGLQRNOSA-N
XLogP4.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4'-phenylspiro[2,4-dihydro-1H-naphthalene-3,6'-piperidine]-2'-one
CID 164682376
(2S)-N-tert-butyl-2-formyl-3-naphthalen-1-ylpropanamide
CID 18611808
N-tert-butyl-2-formyl-3-naphthalen-1-ylpropanamide
CID 19592247
N-tert-butyl-2-formyl-3-naphthalen-2-ylpropanamide
CID 57085191
(12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one
CID 58666293
(12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane
CID 91257702
(3R,5R)-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-6-azaspiro[4.5]decan-7-one
CID 118899857
(3S,5R)-3-[(6R)-6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one
CID 118899894
(3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one
CID 118899914
(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalene-2-carbonyl iodide
CID 118899982
(5S,8R)-8-[6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1-azaspiro[4.4]nonan-2-one
CID 126581821
trans-(1R,3S)-1-amino-3-[6-(2-phenylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentane-1-carbaldehyde
CID 138467987

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal?
The IUPAC name of 4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal (CID 118900016) is 4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal.
What is the SMILES notation for 4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal?
The canonical SMILES for 4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal is O=CCCC[C@@H]1CCc2cc([C@H]3CC[C@]4(CCCC(=O)N4)C3)ccc2C1.
What is the InChIKey of 4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal?
The InChIKey is ZFEPOJTZAVXEAR-FRGLQRNOSA-N. The full InChI is InChI=1S/C23H31NO2/c25-13-2-1-4-17-6-7-19-15-20(9-8-18(19)14-17)21-10-12-23(16-21)11-3-5-22(26)24-23/h8-9,13,15,17,21H,1-7,10-12,14,16H2,(H,24,26)/t17-,21+,23-/m1/s1.
What are the key properties of 4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal?
4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal has a molecular weight of 353.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-6-[(3S,5R)-7-oxo-6-azaspiro[4.5]decan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]butanal is sourced from PubChem (CID 118900016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).