(5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one

C21H27NO3 — CID 118877468

IUPAC(5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCCCCC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1=O
InChIInChI=1S/C21H27NO3/c1-2-3-4-14-5-6-16-11-15(7-8-18(16)19(14)23)17-9-10-21(12-17)13-25-20(24)22-21/h7-8,11,14,17H,2-6,9-10,12-13H2,1H3,(H,22,24)/t14?,17-,21+/m0/s1
InChIKeyWWBHZGUPLCCTBR-NPSBWMBFSA-N
MW341.45 g/mol
LogP4.37
Rot. Bonds4

About (5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one

(5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one (PubChem CID 118877468) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
PubChem CID118877468
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCCCCC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1=O
InChIInChI=1S/C21H27NO3/c1-2-3-4-14-5-6-16-11-15(7-8-18(16)19(14)23)17-9-10-21(12-17)13-25-20(24)22-21/h7-8,11,14,17H,2-6,9-10,12-13H2,1H3,(H,22,24)/t14?,17-,21+/m0/s1
InChIKeyWWBHZGUPLCCTBR-NPSBWMBFSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one?
The IUPAC name of (5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one (CID 118877468) is (5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one?
The canonical SMILES for (5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one is CCCCC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1=O.
What is the InChIKey of (5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one?
The InChIKey is WWBHZGUPLCCTBR-NPSBWMBFSA-N. The full InChI is InChI=1S/C21H27NO3/c1-2-3-4-14-5-6-16-11-15(7-8-18(16)19(14)23)17-9-10-21(12-17)13-25-20(24)22-21/h7-8,11,14,17H,2-6,9-10,12-13H2,1H3,(H,22,24)/t14?,17-,21+/m0/s1.
What are the key properties of (5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one?
(5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one has a molecular weight of 341.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-(6-butyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one is sourced from PubChem (CID 118877468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).