5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C25H32N2O5 — CID 118200964

IUPAC5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCO[C@H](CN1CCC2(CC1)CCN(C1=CC(=O)OC1)CC2)c1ccc2c(c1C)COC2=O
InChIInChI=1S/C25H32N2O5/c1-17-19(3-4-20-21(17)16-32-24(20)29)22(30-2)14-26-9-5-25(6-10-26)7-11-27(12-8-25)18-13-23(28)31-15-18/h3-4,13,22H,5-12,14-16H2,1-2H3/t22-/m1/s1
InChIKeyZVBKRYOQGXNVAV-JOCHJYFZSA-N
MW440.54 g/mol
LogP2.97
Rot. Bonds5

About 5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 118200964) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID118200964
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCO[C@H](CN1CCC2(CC1)CCN(C1=CC(=O)OC1)CC2)c1ccc2c(c1C)COC2=O
InChIInChI=1S/C25H32N2O5/c1-17-19(3-4-20-21(17)16-32-24(20)29)22(30-2)14-26-9-5-25(6-10-26)7-11-27(12-8-25)18-13-23(28)31-15-18/h3-4,13,22H,5-12,14-16H2,1-2H3/t22-/m1/s1
InChIKeyZVBKRYOQGXNVAV-JOCHJYFZSA-N
XLogP2.97
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Related Compounds

5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 118196944
8-[(2R)-2-methoxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 72948280
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
9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methyl-4-(5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 121344151
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
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
1-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-3-(5-oxo-2H-furan-3-yl)imidazolidin-2-one
CID 122454045
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 144557635
(3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
CID 118200605
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
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 5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 118200964) is 5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is CO[C@H](CN1CCC2(CC1)CCN(C1=CC(=O)OC1)CC2)c1ccc2c(c1C)COC2=O.
What is the InChIKey of 5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is ZVBKRYOQGXNVAV-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-17-19(3-4-20-21(17)16-32-24(20)29)22(30-2)14-26-9-5-25(6-10-26)7-11-27(12-8-25)18-13-23(28)31-15-18/h3-4,13,22H,5-12,14-16H2,1-2H3/t22-/m1/s1.
What are the key properties of 5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 440.54 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 118200964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).