3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one

C26H37N3O4 — CID 71955196

IUPAC3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
SMILESCc1ccccc1C(=O)N1C(C(=O)N2CCCC2)COC12CCN(C(=O)CC(C)(C)C)CC2
InChIInChI=1S/C26H37N3O4/c1-19-9-5-6-10-20(19)23(31)29-21(24(32)28-13-7-8-14-28)18-33-26(29)11-15-27(16-12-26)22(30)17-25(2,3)4/h5-6,9-10,21H,7-8,11-18H2,1-4H3
InChIKeyVVPFYOXJENLJEC-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.21
Rot. Bonds3

About 3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one

3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one (PubChem CID 71955196) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
PubChem CID71955196
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
SMILESCc1ccccc1C(=O)N1C(C(=O)N2CCCC2)COC12CCN(C(=O)CC(C)(C)C)CC2
InChIInChI=1S/C26H37N3O4/c1-19-9-5-6-10-20(19)23(31)29-21(24(32)28-13-7-8-14-28)18-33-26(29)11-15-27(16-12-26)22(30)17-25(2,3)4/h5-6,9-10,21H,7-8,11-18H2,1-4H3
InChIKeyVVPFYOXJENLJEC-UHFFFAOYSA-N
XLogP3.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 71956548
(3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144858
1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
CID 71955942
(3S)-8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137751
[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137842
8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 83279484
[(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137886
[8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 42821049
[4-(2-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 71955902
ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 98420989
1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42820912
[8-(2-fluorobenzoyl)-4-(furan-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 71956094

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one (CID 71955196) is 3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one is Cc1ccccc1C(=O)N1C(C(=O)N2CCCC2)COC12CCN(C(=O)CC(C)(C)C)CC2.
What is the InChIKey of 3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
The InChIKey is VVPFYOXJENLJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-19-9-5-6-10-20(19)23(31)29-21(24(32)28-13-7-8-14-28)18-33-26(29)11-15-27(16-12-26)22(30)17-25(2,3)4/h5-6,9-10,21H,7-8,11-18H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?
3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one has a molecular weight of 455.60 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one is sourced from PubChem (CID 71955196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).