2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

C18H27N3O2 — CID 3234412

IUPAC2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCOCC(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIInChI=1S/C18H27N3O2/c1-23-15-17(22)21-12-6-18(7-13-21)4-10-20(11-5-18)14-16-2-8-19-9-3-16/h2-3,8-9H,4-7,10-15H2,1H3
InChIKeyKKDBAMNJYYWTNL-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.93
Rot. Bonds4

About 2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 3234412) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
PubChem CID3234412
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCOCC(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIInChI=1S/C18H27N3O2/c1-23-15-17(22)21-12-6-18(7-13-21)4-10-20(11-5-18)14-16-2-8-19-9-3-16/h2-3,8-9H,4-7,10-15H2,1H3
InChIKeyKKDBAMNJYYWTNL-UHFFFAOYSA-N
XLogP1.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (CID 3234412) is 2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is COCC(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1.
What is the InChIKey of 2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is KKDBAMNJYYWTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-23-15-17(22)21-12-6-18(7-13-21)4-10-20(11-5-18)14-16-2-8-19-9-3-16/h2-3,8-9H,4-7,10-15H2,1H3.
What are the key properties of 2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 317.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 3234412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).