pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone

C18H21N5O3 — CID 118743164

IUPACpyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone
SMILESO=C(c1cccnc1)N1CCOC2(COCCN(c3cncnc3)C2)C1
InChIInChI=1S/C18H21N5O3/c24-17(15-2-1-3-19-8-15)23-5-7-26-18(12-23)11-22(4-6-25-13-18)16-9-20-14-21-10-16/h1-3,8-10,14H,4-7,11-13H2
InChIKeyXBAHJROGOAIQGY-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.62
Rot. Bonds2

About pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone

pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone (PubChem CID 118743164) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone.

Molecular Properties

Compound Namepyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone
PubChem CID118743164
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Namepyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone
SMILESO=C(c1cccnc1)N1CCOC2(COCCN(c3cncnc3)C2)C1
InChIInChI=1S/C18H21N5O3/c24-17(15-2-1-3-19-8-15)23-5-7-26-18(12-23)11-22(4-6-25-13-18)16-9-20-14-21-10-16/h1-3,8-10,14H,4-7,11-13H2
InChIKeyXBAHJROGOAIQGY-UHFFFAOYSA-N
XLogP0.62
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone?
The IUPAC name of pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone (CID 118743164) is pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone.
What is the SMILES notation for pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone?
The canonical SMILES for pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone is O=C(c1cccnc1)N1CCOC2(COCCN(c3cncnc3)C2)C1.
What is the InChIKey of pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone?
The InChIKey is XBAHJROGOAIQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-17(15-2-1-3-19-8-15)23-5-7-26-18(12-23)11-22(4-6-25-13-18)16-9-20-14-21-10-16/h1-3,8-10,14H,4-7,11-13H2.
What are the key properties of pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone?
pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone has a molecular weight of 355.40 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone is sourced from PubChem (CID 118743164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).