2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one

C21H31N3O2 — CID 98897114

IUPAC2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(CC2CCOCC2)CCCC12CCN(Cc1ccncc1)CC2
InChIInChI=1S/C21H31N3O2/c25-20-21(6-1-11-24(20)17-19-4-14-26-15-5-19)7-12-23(13-8-21)16-18-2-9-22-10-3-18/h2-3,9-10,19H,1,4-8,11-17H2
InChIKeyPUZYFBZEHRVDPY-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.71
Rot. Bonds4

About 2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one

2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 98897114) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID98897114
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(CC2CCOCC2)CCCC12CCN(Cc1ccncc1)CC2
InChIInChI=1S/C21H31N3O2/c25-20-21(6-1-11-24(20)17-19-4-14-26-15-5-19)7-12-23(13-8-21)16-18-2-9-22-10-3-18/h2-3,9-10,19H,1,4-8,11-17H2
InChIKeyPUZYFBZEHRVDPY-UHFFFAOYSA-N
XLogP2.71
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-2-(cyclobutylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98895604
9-[(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 98897092
9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 98895455
9-[[(1R)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 98895454
(5R)-2,9-bis(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97371955
(5R)-7-(cyclopropylmethyl)-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 26318692
9-(2-methylcyclopropanecarbonyl)-2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131650241
7-(cyclohexylmethyl)-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45238508
7-(cyclobutylmethyl)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72844843
(5S)-7-(3-phenylpropyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42521731
7-(cyclobutylmethyl)-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72871193
(5R)-2-(cyclopropylmethyl)-9-(oxane-4-carbonyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98897609

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one (CID 98897114) is 2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(CC2CCOCC2)CCCC12CCN(Cc1ccncc1)CC2.
What is the InChIKey of 2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is PUZYFBZEHRVDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-20-21(6-1-11-24(20)17-19-4-14-26-15-5-19)7-12-23(13-8-21)16-18-2-9-22-10-3-18/h2-3,9-10,19H,1,4-8,11-17H2.
What are the key properties of 2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 357.50 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 98897114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).