(5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

C22H28N2O4 — CID 95724205

IUPAC(5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCOCCN1CCC[C@@]2(CCN(C(=O)c3oc4cc(C)ccc4c3C)C2)C1=O
InChIInChI=1S/C22H28N2O4/c1-15-5-6-17-16(2)19(28-18(17)13-15)20(25)24-10-8-22(14-24)7-4-9-23(21(22)26)11-12-27-3/h5-6,13H,4,7-12,14H2,1-3H3/t22-/m0/s1
InChIKeyWBOBJSUEAXJEQZ-QFIPXVFZSA-N
MW384.48 g/mol
LogP3.15
Rot. Bonds4

About (5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 95724205) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID95724205
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCOCCN1CCC[C@@]2(CCN(C(=O)c3oc4cc(C)ccc4c3C)C2)C1=O
InChIInChI=1S/C22H28N2O4/c1-15-5-6-17-16(2)19(28-18(17)13-15)20(25)24-10-8-22(14-24)7-4-9-23(21(22)26)11-12-27-3/h5-6,13H,4,7-12,14H2,1-3H3/t22-/m0/s1
InChIKeyWBOBJSUEAXJEQZ-QFIPXVFZSA-N
XLogP3.15
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 56898957
7-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175645790
(5R)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97127055
7-(2-methoxyethyl)-2-(1-methyl-2-oxopyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72921168
(5S)-2-(2H-benzotriazole-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97116173
(5S)-2-(4-chloro-3-fluorobenzoyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25299094
(5R)-2-(3-chlorothiophene-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42119648
2-(2-methoxyethyl)-9-(2-methylpyrazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131638498
(5R)-2-(2-methoxyethyl)-9-(2-methylpyrazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97489862
2-(2-amino-4-methylpyrimidine-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 119070658
(5S)-2-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97126698
(5R)-7-(2-methoxyethyl)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97119877

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one (CID 95724205) is (5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one is COCCN1CCC[C@@]2(CCN(C(=O)c3oc4cc(C)ccc4c3C)C2)C1=O.
What is the InChIKey of (5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is WBOBJSUEAXJEQZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15-5-6-17-16(2)19(28-18(17)13-15)20(25)24-10-8-22(14-24)7-4-9-23(21(22)26)11-12-27-3/h5-6,13H,4,7-12,14H2,1-3H3/t22-/m0/s1.
What are the key properties of (5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 384.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 95724205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).