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

C27H30N4O2 — CID 92572959

IUPAC(4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one
SMILESO=C1CCCC[C@]2(CN(Cc3ccccc3OCc3cccnc3)C[C@H]2c2ccccn2)N1
InChIInChI=1S/C27H30N4O2/c32-26-12-3-5-13-27(30-26)20-31(18-23(27)24-10-4-6-15-29-24)17-22-9-1-2-11-25(22)33-19-21-8-7-14-28-16-21/h1-2,4,6-11,14-16,23H,3,5,12-13,17-20H2,(H,30,32)/t23-,27+/m0/s1
InChIKeyKBDSMBDAVYCWRS-WNCULLNHSA-N
MW442.56 g/mol
LogP4.08
Rot. Bonds6

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

(4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 92572959) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID92572959
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name(4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one
SMILESO=C1CCCC[C@]2(CN(Cc3ccccc3OCc3cccnc3)C[C@H]2c2ccccn2)N1
InChIInChI=1S/C27H30N4O2/c32-26-12-3-5-13-27(30-26)20-31(18-23(27)24-10-4-6-15-29-24)17-22-9-1-2-11-25(22)33-19-21-8-7-14-28-16-21/h1-2,4,6-11,14-16,23H,3,5,12-13,17-20H2,(H,30,32)/t23-,27+/m0/s1
InChIKeyKBDSMBDAVYCWRS-WNCULLNHSA-N
XLogP4.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5S)-4-pyridin-3-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 92572962
(4R,5S)-2-benzyl-4-pyridin-3-yl-2,6-diazaspiro[4.5]decan-7-one
CID 92574940
(4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 92570751
1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 75439270
(2S,3aR,9aS)-2-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110149869
4-methyl-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120909460
4-(4-fluorophenyl)-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-4-ol;hydrochloride
CID 171700056
(4R,5S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]methyl]-4-phenyl-2,6-diazaspiro[4.5]decan-7-one
CID 92611453
3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 154806867
1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane
CID 126803303
(4R,5S)-2-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]-4-pyridin-3-yl-2,6-diazaspiro[4.6]undecan-7-one
CID 92562283
(4aR,8aR)-6-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97159786

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one (CID 92572959) is (4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one is O=C1CCCC[C@]2(CN(Cc3ccccc3OCc3cccnc3)C[C@H]2c2ccccn2)N1.
What is the InChIKey of (4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is KBDSMBDAVYCWRS-WNCULLNHSA-N. The full InChI is InChI=1S/C27H30N4O2/c32-26-12-3-5-13-27(30-26)20-31(18-23(27)24-10-4-6-15-29-24)17-22-9-1-2-11-25(22)33-19-21-8-7-14-28-16-21/h1-2,4,6-11,14-16,23H,3,5,12-13,17-20H2,(H,30,32)/t23-,27+/m0/s1.
What are the key properties of (4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 442.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-pyridin-2-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 92572959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).