(4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one

C25H27N5O2 — CID 92570751

IUPAC(4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one
SMILESO=C1CCCC[C@]2(CN(Cc3ccc(Oc4ncccn4)cc3)C[C@H]2c2cccnc2)N1
InChIInChI=1S/C25H27N5O2/c31-23-6-1-2-11-25(29-23)18-30(17-22(25)20-5-3-12-26-15-20)16-19-7-9-21(10-8-19)32-24-27-13-4-14-28-24/h3-5,7-10,12-15,22H,1-2,6,11,16-18H2,(H,29,31)/t22-,25+/m0/s1
InChIKeyPCGLHDFIESBZDE-WIOPSUGQSA-N
MW429.52 g/mol
LogP3.69
Rot. Bonds5

About (4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 92570751) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID92570751
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one
SMILESO=C1CCCC[C@]2(CN(Cc3ccc(Oc4ncccn4)cc3)C[C@H]2c2cccnc2)N1
InChIInChI=1S/C25H27N5O2/c31-23-6-1-2-11-25(29-23)18-30(17-22(25)20-5-3-12-26-15-20)16-19-7-9-21(10-8-19)32-24-27-13-4-14-28-24/h3-5,7-10,12-15,22H,1-2,6,11,16-18H2,(H,29,31)/t22-,25+/m0/s1
InChIKeyPCGLHDFIESBZDE-WIOPSUGQSA-N
XLogP3.69
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one (CID 92570751) is (4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one is O=C1CCCC[C@]2(CN(Cc3ccc(Oc4ncccn4)cc3)C[C@H]2c2cccnc2)N1.
What is the InChIKey of (4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is PCGLHDFIESBZDE-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H27N5O2/c31-23-6-1-2-11-25(29-23)18-30(17-22(25)20-5-3-12-26-15-20)16-19-7-9-21(10-8-19)32-24-27-13-4-14-28-24/h3-5,7-10,12-15,22H,1-2,6,11,16-18H2,(H,29,31)/t22-,25+/m0/s1.
What are the key properties of (4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 429.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 92570751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).