8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

C19H29N3O — CID 70745912

IUPAC8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCN1CCCC2(CCC(=O)N(Cc3ccncc3)C2)C1
InChIInChI=1S/C19H29N3O/c1-2-3-12-21-13-4-8-19(15-21)9-5-18(23)22(16-19)14-17-6-10-20-11-7-17/h6-7,10-11H,2-5,8-9,12-16H2,1H3
InChIKeyAEXWPFOOAVKKHX-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.09
Rot. Bonds5

About 8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70745912) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70745912
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCN1CCCC2(CCC(=O)N(Cc3ccncc3)C2)C1
InChIInChI=1S/C19H29N3O/c1-2-3-12-21-13-4-8-19(15-21)9-5-18(23)22(16-19)14-17-6-10-20-11-7-17/h6-7,10-11H,2-5,8-9,12-16H2,1H3
InChIKeyAEXWPFOOAVKKHX-UHFFFAOYSA-N
XLogP3.09
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-2-(3-hydroxypropyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96580737
(6R)-2-benzyl-8-(2-imidazol-1-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95885755
(6S)-8-(2-methoxyacetyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95891961
(6R)-2-benzyl-8-[2-(2-methylimidazol-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 95896628
8-(5-chloro-2-pyridinyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70725420
(6S)-2-butyl-8-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97121383
(6R)-2-butyl-8-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97121384
(6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95867499
(6R)-2-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97148493
(6S)-8-(5-fluoropentyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95867395
(6S)-8-(5-methoxypyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95884972
(6S)-8-(3-pyrazol-1-ylpropanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96578286

Frequently Asked Questions

What is the IUPAC name of 8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70745912) is 8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is CCCCN1CCCC2(CCC(=O)N(Cc3ccncc3)C2)C1.
What is the InChIKey of 8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is AEXWPFOOAVKKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-2-3-12-21-13-4-8-19(15-21)9-5-18(23)22(16-19)14-17-6-10-20-11-7-17/h6-7,10-11H,2-5,8-9,12-16H2,1H3.
What are the key properties of 8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 315.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70745912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).