(3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one

C21H29N3O2 — CID 135338368

IUPAC(3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1O[C@@H](CCN2CC3(C2)CN(c2ccncc2)C3)CC12CCCCC2
InChIInChI=1S/C21H29N3O2/c25-19-21(7-2-1-3-8-21)12-18(26-19)6-11-23-13-20(14-23)15-24(16-20)17-4-9-22-10-5-17/h4-5,9-10,18H,1-3,6-8,11-16H2/t18-/m0/s1
InChIKeyMTRXOWLUICJVTB-SFHVURJKSA-N
MW355.48 g/mol
LogP2.86
Rot. Bonds4

About (3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one

(3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 135338368) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID135338368
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1O[C@@H](CCN2CC3(C2)CN(c2ccncc2)C3)CC12CCCCC2
InChIInChI=1S/C21H29N3O2/c25-19-21(7-2-1-3-8-21)12-18(26-19)6-11-23-13-20(14-23)15-24(16-20)17-4-9-22-10-5-17/h4-5,9-10,18H,1-3,6-8,11-16H2/t18-/m0/s1
InChIKeyMTRXOWLUICJVTB-SFHVURJKSA-N
XLogP2.86
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of (3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one (CID 135338368) is (3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one is O=C1O[C@@H](CCN2CC3(C2)CN(c2ccncc2)C3)CC12CCCCC2.
What is the InChIKey of (3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is MTRXOWLUICJVTB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-19-21(7-2-1-3-8-21)12-18(26-19)6-11-23-13-20(14-23)15-24(16-20)17-4-9-22-10-5-17/h4-5,9-10,18H,1-3,6-8,11-16H2/t18-/m0/s1.
What are the key properties of (3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
(3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 355.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 135338368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).