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

C20H29N3O3 — CID 70776392

IUPACbutyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCCCCOC(=O)N1CCCC2(CCC(=O)N(Cc3ccccn3)C2)C1
InChIInChI=1S/C20H29N3O3/c1-2-3-13-26-19(25)22-12-6-9-20(15-22)10-8-18(24)23(16-20)14-17-7-4-5-11-21-17/h4-5,7,11H,2-3,6,8-10,12-16H2,1H3
InChIKeyXRYPZROPNCIXFZ-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.22
Rot. Bonds5

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

butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate (PubChem CID 70776392) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

Compound Namebutyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate
PubChem CID70776392
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Namebutyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCCCCOC(=O)N1CCCC2(CCC(=O)N(Cc3ccccn3)C2)C1
InChIInChI=1S/C20H29N3O3/c1-2-3-13-26-19(25)22-12-6-9-20(15-22)10-8-18(24)23(16-20)14-17-7-4-5-11-21-17/h4-5,7,11H,2-3,6,8-10,12-16H2,1H3
InChIKeyXRYPZROPNCIXFZ-UHFFFAOYSA-N
XLogP3.22
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide
CID 70757374
(6R)-8-(3-ethoxypropanoyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95896513
(6R)-8-(2-hydroxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95896840
1-[(6R)-3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carbonyl]cyclopropane-1-carboxamide
CID 95870290
4-oxo-4-[(6R)-3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]butanamide
CID 95874562
(6S)-8-(2-propan-2-yloxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95869134
3-[2-oxo-2-[(6S)-3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]imidazolidine-2,4-dione
CID 97275492
2-[(5-methylpyrazin-2-yl)methyl]-8-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72886785
butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
CID 96573403
8-(2-hydroxyethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70710466
(6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95871019
(6S)-8-[2-(2-hydroxyethoxy)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95880682

Frequently Asked Questions

What is the IUPAC name of butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The IUPAC name of butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate (CID 70776392) is butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate.
What is the SMILES notation for butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The canonical SMILES for butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate is CCCCOC(=O)N1CCCC2(CCC(=O)N(Cc3ccccn3)C2)C1.
What is the InChIKey of butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The InChIKey is XRYPZROPNCIXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-3-13-26-19(25)22-12-6-9-20(15-22)10-8-18(24)23(16-20)14-17-7-4-5-11-21-17/h4-5,7,11H,2-3,6,8-10,12-16H2,1H3.
What are the key properties of butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate?
butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 70776392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).