3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one

C16H19N3O2 — CID 39826311

IUPAC3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2ccncc2ncn1[C@@H]1COC2(CCCCC2)C1
InChIInChI=1S/C16H19N3O2/c20-15-13-4-7-17-9-14(13)18-11-19(15)12-8-16(21-10-12)5-2-1-3-6-16/h4,7,9,11-12H,1-3,5-6,8,10H2/t12-/m0/s1
InChIKeyMYAZAXUXJNYICH-LBPRGKRZSA-N
MW285.35 g/mol
LogP2.46
Rot. Bonds1

About 3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one

3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 39826311) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID39826311
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2ccncc2ncn1[C@@H]1COC2(CCCCC2)C1
InChIInChI=1S/C16H19N3O2/c20-15-13-4-7-17-9-14(13)18-11-19(15)12-8-16(21-10-12)5-2-1-3-6-16/h4,7,9,11-12H,1-3,5-6,8,10H2/t12-/m0/s1
InChIKeyMYAZAXUXJNYICH-LBPRGKRZSA-N
XLogP2.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one (CID 39826311) is 3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one is O=c1c2ccncc2ncn1[C@@H]1COC2(CCCCC2)C1.
What is the InChIKey of 3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MYAZAXUXJNYICH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-15-13-4-7-17-9-14(13)18-11-19(15)12-8-16(21-10-12)5-2-1-3-6-16/h4,7,9,11-12H,1-3,5-6,8,10H2/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one?
3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 285.35 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-oxaspiro[4.5]decan-3-yl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 39826311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).