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

C27H30N4O2 — CID 92572962

IUPAC(4R,5S)-4-pyridin-3-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]2c2cccnc2)N1
InChIInChI=1S/C27H30N4O2/c32-26-11-3-4-12-27(30-26)20-31(18-24(27)22-9-6-14-29-16-22)17-23-8-1-2-10-25(23)33-19-21-7-5-13-28-15-21/h1-2,5-10,13-16,24H,3-4,11-12,17-20H2,(H,30,32)/t24-,27+/m0/s1
InChIKeyVQOHAERGRLGHBA-RPLLCQBOSA-N
MW442.56 g/mol
LogP4.08
Rot. Bonds6

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

(4R,5S)-4-pyridin-3-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 92572962) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (4R,5S)-4-pyridin-3-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-pyridin-3-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID92572962
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name(4R,5S)-4-pyridin-3-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]2c2cccnc2)N1
InChIInChI=1S/C27H30N4O2/c32-26-11-3-4-12-27(30-26)20-31(18-24(27)22-9-6-14-29-16-22)17-23-8-1-2-10-25(23)33-19-21-7-5-13-28-15-21/h1-2,5-10,13-16,24H,3-4,11-12,17-20H2,(H,30,32)/t24-,27+/m0/s1
InChIKeyVQOHAERGRLGHBA-RPLLCQBOSA-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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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-pyridin-3-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-4-pyridin-3-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one (CID 92572962) is (4R,5S)-4-pyridin-3-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-3-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-4-pyridin-3-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]2c2cccnc2)N1.
What is the InChIKey of (4R,5S)-4-pyridin-3-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is VQOHAERGRLGHBA-RPLLCQBOSA-N. The full InChI is InChI=1S/C27H30N4O2/c32-26-11-3-4-12-27(30-26)20-31(18-24(27)22-9-6-14-29-16-22)17-23-8-1-2-10-25(23)33-19-21-7-5-13-28-15-21/h1-2,5-10,13-16,24H,3-4,11-12,17-20H2,(H,30,32)/t24-,27+/m0/s1.
What are the key properties of (4R,5S)-4-pyridin-3-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-4-pyridin-3-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-3-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 92572962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).