8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

C19H25N3O2 — CID 98894942

IUPAC8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CC(=O)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)C2
InChIInChI=1S/C19H25N3O2/c1-15(2)11-17(23)21-9-5-19(6-10-21)12-18(24)22(14-19)13-16-3-7-20-8-4-16/h3-4,7-8,11H,5-6,9-10,12-14H2,1-2H3
InChIKeyVPTCPPLBWMALSI-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.39
Rot. Bonds3

About 8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 98894942) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
PubChem CID98894942
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CC(=O)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)C2
InChIInChI=1S/C19H25N3O2/c1-15(2)11-17(23)21-9-5-19(6-10-21)12-18(24)22(14-19)13-16-3-7-20-8-4-16/h3-4,7-8,11H,5-6,9-10,12-14H2,1-2H3
InChIKeyVPTCPPLBWMALSI-UHFFFAOYSA-N
XLogP2.39
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 131696776
formic acid;8-(pyridine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 155826391
8-(pyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98895861
9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98896397
formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155870326
8-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;formic acid
CID 155870802
3-oxo-N-propyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 72877044
2-benzyl-8-(4-methylpiperazine-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70746596
9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97134429
8-(3,5-dimethylbenzoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131680168
2-benzyl-8-(2-imidazol-1-ylacetyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70787556
2-benzyl-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72853673

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one (CID 98894942) is 8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one is CC(C)=CC(=O)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)C2.
What is the InChIKey of 8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is VPTCPPLBWMALSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-15(2)11-17(23)21-9-5-19(6-10-21)12-18(24)22(14-19)13-16-3-7-20-8-4-16/h3-4,7-8,11H,5-6,9-10,12-14H2,1-2H3.
What are the key properties of 8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 327.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 98894942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).