(E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one

C20H32N4O — CID 155878259

IUPAC(E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one
SMILESCC(C)/C=C/C(=O)N1CCCC2(CCCN(Cc3ccnn3C)C2)C1
InChIInChI=1S/C20H32N4O/c1-17(2)6-7-19(25)24-13-5-10-20(16-24)9-4-12-23(15-20)14-18-8-11-21-22(18)3/h6-8,11,17H,4-5,9-10,12-16H2,1-3H3/b7-6+
InChIKeyRZYDOUJIEIFCAG-VOTSOKGWSA-N
MW344.50 g/mol
LogP2.84
Rot. Bonds4

About (E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one

(E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one (PubChem CID 155878259) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is (E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one
PubChem CID155878259
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name(E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one
SMILESCC(C)/C=C/C(=O)N1CCCC2(CCCN(Cc3ccnn3C)C2)C1
InChIInChI=1S/C20H32N4O/c1-17(2)6-7-19(25)24-13-5-10-20(16-24)9-4-12-23(15-20)14-18-8-11-21-22(18)3/h6-8,11,17H,4-5,9-10,12-16H2,1-3H3/b7-6+
InChIKeyRZYDOUJIEIFCAG-VOTSOKGWSA-N
XLogP2.84
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[(2-methylpyrazol-3-yl)methyl]-3,9-diazaspiro[5.6]dodecane
CID 131951949
[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 45191159
1-[(2-methylpyrazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068464
(3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone
CID 98896562
(3,3-difluoroazetidin-1-yl)-[(5R,9R)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone
CID 98896563
[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 45205230
2-[(2-methylpyrazol-3-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908563
[(5S,9S)-2-[(2-methylpyrazol-3-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-morpholin-4-ylmethanone
CID 98897335
(5S)-N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 97482915
(2-ethylpyrazol-3-yl)-[8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 155878250
[4-methyl-1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]methanol
CID 104694713
N-[6-[(2-methylpyrazol-3-yl)methyl]-6-azaspiro[3.4]octan-2-yl]pyrazine-2-carboxamide
CID 98894337

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one?
The IUPAC name of (E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one (CID 155878259) is (E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one.
What is the SMILES notation for (E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one?
The canonical SMILES for (E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one is CC(C)/C=C/C(=O)N1CCCC2(CCCN(Cc3ccnn3C)C2)C1.
What is the InChIKey of (E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one?
The InChIKey is RZYDOUJIEIFCAG-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H32N4O/c1-17(2)6-7-19(25)24-13-5-10-20(16-24)9-4-12-23(15-20)14-18-8-11-21-22(18)3/h6-8,11,17H,4-5,9-10,12-16H2,1-3H3/b7-6+.
What are the key properties of (E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one?
(E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one has a molecular weight of 344.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-[8-[(2-methylpyrazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]pent-2-en-1-one is sourced from PubChem (CID 155878259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).