2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate

C21H31N3O3 — CID 70749106

IUPAC2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCC(C)(C)COC(=O)N1CCCC2(CCC(=O)N(Cc3ccncc3)C2)C1
InChIInChI=1S/C21H31N3O3/c1-20(2,3)16-27-19(26)23-12-4-8-21(14-23)9-5-18(25)24(15-21)13-17-6-10-22-11-7-17/h6-7,10-11H,4-5,8-9,12-16H2,1-3H3
InChIKeyUCCSNBCYUPBEAC-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.47
Rot. Bonds3

About 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate

2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate (PubChem CID 70749106) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate
PubChem CID70749106
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCC(C)(C)COC(=O)N1CCCC2(CCC(=O)N(Cc3ccncc3)C2)C1
InChIInChI=1S/C21H31N3O3/c1-20(2,3)16-27-19(26)23-12-4-8-21(14-23)9-5-18(25)24(15-21)13-17-6-10-22-11-7-17/h6-7,10-11H,4-5,8-9,12-16H2,1-3H3
InChIKeyUCCSNBCYUPBEAC-UHFFFAOYSA-N
XLogP3.47
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate with MolForge

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Related Compounds

(6S)-8-(2-methoxyacetyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95891961
(6S)-8-(furan-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97121102
1,1-dimethyl-3-[2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]urea
CID 70764104
8-(2,5-dimethylfuran-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70783516
(6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97285245
(6S)-8-(3-pyrazol-1-ylpropanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96578286
8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70745912
(6R)-8-(6-methoxypyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97144190
butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate
CID 70776392
(6S)-8-(5-methoxypyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95884972
2-(2-hydroxyethyl)-8-(3-pyridin-4-ylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72874354
8-(5-chloro-2-pyridinyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70725420

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate (CID 70749106) is 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate is CC(C)(C)COC(=O)N1CCCC2(CCC(=O)N(Cc3ccncc3)C2)C1.
What is the InChIKey of 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The InChIKey is UCCSNBCYUPBEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-20(2,3)16-27-19(26)23-12-4-8-21(14-23)9-5-18(25)24(15-21)13-17-6-10-22-11-7-17/h6-7,10-11H,4-5,8-9,12-16H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate?
2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 70749106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).