(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane

C25H31NO — CID 158953609

IUPAC(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane
SMILES[2H]C1([2H])C2(CCCCC2)[C@H](C)N(c2c(C)ccc3c2oc2ccccc23)C1(C)C
InChIInChI=1S/C25H31NO/c1-17-12-13-20-19-10-6-7-11-21(19)27-23(20)22(17)26-18(2)25(16-24(26,3)4)14-8-5-9-15-25/h6-7,10-13,18H,5,8-9,14-16H2,1-4H3/t18-/m0/s1/i16D2
InChIKeyFNTYLXWMDMLXQH-QVFAKXDASA-N
MW363.54 g/mol
LogP7.22
Rot. Bonds1

About (1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane

(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane (PubChem CID 158953609) has the molecular formula C25H31NO and a molecular weight of 363.54 g/mol. Its IUPAC name is (1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane
PubChem CID158953609
Molecular FormulaC25H31NO
Molecular Weight363.54 g/mol
Exact Mass363.25
IUPAC Name(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane
SMILES[2H]C1([2H])C2(CCCCC2)[C@H](C)N(c2c(C)ccc3c2oc2ccccc23)C1(C)C
InChIInChI=1S/C25H31NO/c1-17-12-13-20-19-10-6-7-11-21(19)27-23(20)22(17)26-18(2)25(16-24(26,3)4)14-8-5-9-15-25/h6-7,10-13,18H,5,8-9,14-16H2,1-4H3/t18-/m0/s1/i16D2
InChIKeyFNTYLXWMDMLXQH-QVFAKXDASA-N
XLogP7.22
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dideuterio-2,2,4,5-tetramethyl-1-(3-methyldibenzofuran-4-yl)-4-(trideuteriomethyl)pyrrolidine;8-[3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane
CID 162301976
(2S)-2,3,3-trimethyl-1-(3-methyldibenzofuran-4-yl)-1-azaspiro[4.5]decane
CID 147607330
(5S)-2,2,4,5-tetramethyl-1-(3-methyldibenzofuran-4-yl)pyrrolidine
CID 135202315
(3S)-1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane
CID 137454596
8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole
CID 158953607
5-ethyl-2,2,4,4-tetramethyl-1-(3-methyldibenzofuran-4-yl)pyrrolidine
CID 146363443
1,8,10-trimethyl-9-(3-methyldibenzofuran-4-yl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 162296040
2-methyl-1-(2-methylphenyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane];2-methyl-1-(2-methylphenyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-tetracyclo[5.3.1.03,9.05,9]undecane];2,2,4,4,5-pentamethyl-1-(3-methyldibenzofuran-4-yl)pyrrolidine;1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2,3,3-trimethyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridine
CID 162296903
(2R)-1-(2,6-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole
CID 134371457
3-methyl-2-(3-methyldibenzofuran-4-yl)-2-azabicyclo[2.2.2]octane
CID 162296036
8-[3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 162285411
10-methyl-9-(3-methyldibenzofuran-4-yl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 162296037

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane?
The IUPAC name of (1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane (CID 158953609) is (1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane.
What is the SMILES notation for (1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane?
The canonical SMILES for (1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane is [2H]C1([2H])C2(CCCCC2)[C@H](C)N(c2c(C)ccc3c2oc2ccccc23)C1(C)C.
What is the InChIKey of (1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane?
The InChIKey is FNTYLXWMDMLXQH-QVFAKXDASA-N. The full InChI is InChI=1S/C25H31NO/c1-17-12-13-20-19-10-6-7-11-21(19)27-23(20)22(17)26-18(2)25(16-24(26,3)4)14-8-5-9-15-25/h6-7,10-13,18H,5,8-9,14-16H2,1-4H3/t18-/m0/s1/i16D2.
What are the key properties of (1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane?
(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane has a molecular weight of 363.54 g/mol, XLogP of 7.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane is sourced from PubChem (CID 158953609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).