4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one

C22H36N2O4 — CID 156611154

IUPAC4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
SMILESCC(C)CCN1C(=O)CCC2(C(=O)N3CCC4(CC3)OCCO4)CCCCC12
InChIInChI=1S/C22H36N2O4/c1-17(2)7-12-24-18-5-3-4-8-21(18,9-6-19(24)25)20(26)23-13-10-22(11-14-23)27-15-16-28-22/h17-18H,3-16H2,1-2H3
InChIKeyXWINJYDZLRQKGD-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.95
Rot. Bonds4

About 4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one

4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one (PubChem CID 156611154) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one.

Molecular Properties

Compound Name4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
PubChem CID156611154
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
SMILESCC(C)CCN1C(=O)CCC2(C(=O)N3CCC4(CC3)OCCO4)CCCCC12
InChIInChI=1S/C22H36N2O4/c1-17(2)7-12-24-18-5-3-4-8-21(18,9-6-19(24)25)20(26)23-13-10-22(11-14-23)27-15-16-28-22/h17-18H,3-16H2,1-2H3
InChIKeyXWINJYDZLRQKGD-UHFFFAOYSA-N
XLogP2.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one with MolForge

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Related Compounds

(4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
CID 91925348
(4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
CID 91925352
(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
CID 91925347
(4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid
CID 129493702
(4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
CID 91925338
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-methylcyclopentyl)methanone
CID 78917556
N-(3-methylbutyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 110299714
N-(1-methyl-5-oxopyrrolidin-3-yl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 154749930
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-methylpiperidin-3-yl)methanone
CID 110853599
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 109145270
N-propan-2-yl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 47236079
cyclopentyl(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 130972053

Frequently Asked Questions

What is the IUPAC name of 4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one?
The IUPAC name of 4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one (CID 156611154) is 4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one.
What is the SMILES notation for 4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one?
The canonical SMILES for 4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one is CC(C)CCN1C(=O)CCC2(C(=O)N3CCC4(CC3)OCCO4)CCCCC12.
What is the InChIKey of 4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one?
The InChIKey is XWINJYDZLRQKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-17(2)7-12-24-18-5-3-4-8-21(18,9-6-19(24)25)20(26)23-13-10-22(11-14-23)27-15-16-28-22/h17-18H,3-16H2,1-2H3.
What are the key properties of 4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one?
4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one has a molecular weight of 392.54 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one is sourced from PubChem (CID 156611154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).