3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile

C26H31N5O3 — CID 130388375

IUPAC3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile
SMILESCc1cc(C#N)c(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)CC2)nn1
InChIInChI=1S/C26H31N5O3/c1-17-13-19(14-27)24(29-28-17)31-11-7-26(8-12-31)5-9-30(10-6-26)15-23(32)20-3-4-21-22(18(20)2)16-34-25(21)33/h3-4,13,23,32H,5-12,15-16H2,1-2H3/t23-/m0/s1
InChIKeyLXXCSDPXPLYALZ-QHCPKHFHSA-N
MW461.57 g/mol
LogP3.05
Rot. Bonds4

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

3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile (PubChem CID 130388375) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile
PubChem CID130388375
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile
SMILESCc1cc(C#N)c(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)CC2)nn1
InChIInChI=1S/C26H31N5O3/c1-17-13-19(14-27)24(29-28-17)31-11-7-26(8-12-31)5-9-30(10-6-26)15-23(32)20-3-4-21-22(18(20)2)16-34-25(21)33/h3-4,13,23,32H,5-12,15-16H2,1-2H3/t23-/m0/s1
InChIKeyLXXCSDPXPLYALZ-QHCPKHFHSA-N
XLogP3.05
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 130449660
6-[(1S)-1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-3-carbonitrile
CID 91439958
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
6-[(1S)-1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 90707129
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[1-hydroxy-2-[2-([1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 121283946
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
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
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-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile?
The IUPAC name of 3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile (CID 130388375) is 3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile is Cc1cc(C#N)c(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)CC2)nn1.
What is the InChIKey of 3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile?
The InChIKey is LXXCSDPXPLYALZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17-13-19(14-27)24(29-28-17)31-11-7-26(8-12-31)5-9-30(10-6-26)15-23(32)20-3-4-21-22(18(20)2)16-34-25(21)33/h3-4,13,23,32H,5-12,15-16H2,1-2H3/t23-/m0/s1.
What are the key properties of 3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile?
3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile has a molecular weight of 461.57 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile is sourced from PubChem (CID 130388375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).