3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

C24H37N3O8 — CID 172911692

IUPAC3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESCN(C)CC1CC2(CCN(C(=O)C3CCN(Cc4ccco4)CC3)CC2)C(=O)O1.O=CO.O=CO
InChIInChI=1S/C22H33N3O4.2CH2O2/c1-23(2)15-19-14-22(21(27)29-19)7-11-25(12-8-22)20(26)17-5-9-24(10-6-17)16-18-4-3-13-28-18;2*2-1-3/h3-4,13,17,19H,5-12,14-16H2,1-2H3;2*1H,(H,2,3)
InChIKeyGWBMEWXNOQUUNF-UHFFFAOYSA-N
MW495.57 g/mol
LogP1.38
Rot. Bonds5

About 3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 172911692) has the molecular formula C24H37N3O8 and a molecular weight of 495.57 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
PubChem CID172911692
Molecular FormulaC24H37N3O8
Molecular Weight495.57 g/mol
Exact Mass495.26
IUPAC Name3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESCN(C)CC1CC2(CCN(C(=O)C3CCN(Cc4ccco4)CC3)CC2)C(=O)O1.O=CO.O=CO
InChIInChI=1S/C22H33N3O4.2CH2O2/c1-23(2)15-19-14-22(21(27)29-19)7-11-25(12-8-22)20(26)17-5-9-24(10-6-17)16-18-4-3-13-28-18;2*2-1-3/h3-4,13,17,19H,5-12,14-16H2,1-2H3;2*1H,(H,2,3)
InChIKeyGWBMEWXNOQUUNF-UHFFFAOYSA-N
XLogP1.38
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

8-benzoyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172663672
(5S)-7-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95707749
[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone
CID 72879174
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone
CID 97147422
8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172913329
[4-(furan-2-ylmethyl)piperazin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
CID 74248102
[1-(furan-2-ylmethyl)piperidin-4-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56915482
3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669999
(E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86913295
3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
CID 172911046
8-(3-chloro-2-pyridinyl)-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172670589
3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910451

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The IUPAC name of 3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (CID 172911692) is 3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is CN(C)CC1CC2(CCN(C(=O)C3CCN(Cc4ccco4)CC3)CC2)C(=O)O1.O=CO.O=CO.
What is the InChIKey of 3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The InChIKey is GWBMEWXNOQUUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4.2CH2O2/c1-23(2)15-19-14-22(21(27)29-19)7-11-25(12-8-22)20(26)17-5-9-24(10-6-17)16-18-4-3-13-28-18;2*2-1-3/h3-4,13,17,19H,5-12,14-16H2,1-2H3;2*1H,(H,2,3).
What are the key properties of 3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 495.57 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 172911692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).