6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one

C24H30N4O5 — CID 130449750

IUPAC6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one
SMILESCc1c(C(O)CN2CCC3(CC2)CN(c2ccc(=O)n(C)n2)CCO3)ccc2c1COC2=O
InChIInChI=1S/C24H30N4O5/c1-16-17(3-4-18-19(16)14-32-23(18)31)20(29)13-27-9-7-24(8-10-27)15-28(11-12-33-24)21-5-6-22(30)26(2)25-21/h3-6,20,29H,7-15H2,1-2H3
InChIKeyZSIKCYKFYFSXOV-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.16
Rot. Bonds4

About 6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one

6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one (PubChem CID 130449750) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one
PubChem CID130449750
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one
SMILESCc1c(C(O)CN2CCC3(CC2)CN(c2ccc(=O)n(C)n2)CCO3)ccc2c1COC2=O
InChIInChI=1S/C24H30N4O5/c1-16-17(3-4-18-19(16)14-32-23(18)31)20(29)13-27-9-7-24(8-10-27)15-28(11-12-33-24)21-5-6-22(30)26(2)25-21/h3-6,20,29H,7-15H2,1-2H3
InChIKeyZSIKCYKFYFSXOV-UHFFFAOYSA-N
XLogP1.16
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one with MolForge

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Related Compounds

5-[(1R)-1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 130466213
5-[(1R)-2-[2-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 130466190
5-[1-hydroxy-2-[8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 121283920
9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 121315839
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[(1R)-2-[3-(4-chloro-5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 91810845
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 158674895
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557676
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
CID 121483477
5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 130449374

Frequently Asked Questions

What is the IUPAC name of 6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one (CID 130449750) is 6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one is Cc1c(C(O)CN2CCC3(CC2)CN(c2ccc(=O)n(C)n2)CCO3)ccc2c1COC2=O.
What is the InChIKey of 6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one?
The InChIKey is ZSIKCYKFYFSXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-16-17(3-4-18-19(16)14-32-23(18)31)20(29)13-27-9-7-24(8-10-27)15-28(11-12-33-24)21-5-6-22(30)26(2)25-21/h3-6,20,29H,7-15H2,1-2H3.
What are the key properties of 6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one?
6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one has a molecular weight of 454.53 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 130449750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).