9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C22H32N2O5 — CID 20522089

IUPAC9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)N1C(=O)COC2(CCN(CC(O)C3COc4ccccc4O3)CC2)C1C
InChIInChI=1S/C22H32N2O5/c1-15(2)24-16(3)22(28-14-21(24)26)8-10-23(11-9-22)12-17(25)20-13-27-18-6-4-5-7-19(18)29-20/h4-7,15-17,20,25H,8-14H2,1-3H3
InChIKeyCUYJCBRUBBJIOY-UHFFFAOYSA-N
MW404.51 g/mol
LogP1.68
Rot. Bonds4

About 9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 20522089) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID20522089
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)N1C(=O)COC2(CCN(CC(O)C3COc4ccccc4O3)CC2)C1C
InChIInChI=1S/C22H32N2O5/c1-15(2)24-16(3)22(28-14-21(24)26)8-10-23(11-9-22)12-17(25)20-13-27-18-6-4-5-7-19(18)29-20/h4-7,15-17,20,25H,8-14H2,1-3H3
InChIKeyCUYJCBRUBBJIOY-UHFFFAOYSA-N
XLogP1.68
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one with MolForge

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Related Compounds

9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-2-methyl-5-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 20522112
5-methyl-9-(2-phenylethyl)-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 70552478
9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-2-ethyl-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 20522084
(1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol
CID 144971277
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
CID 65351243
1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 12608520
(1R)-2-amino-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 22819017
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-piperidin-1-ylacetamide
CID 847339
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]ethanol
CID 12855736
1-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-3-phenoxypropan-2-ol
CID 13476090
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-morpholin-4-ylpropanamide
CID 749508

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 20522089) is 9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC(C)N1C(=O)COC2(CCN(CC(O)C3COc4ccccc4O3)CC2)C1C.
What is the InChIKey of 9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is CUYJCBRUBBJIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-15(2)24-16(3)22(28-14-21(24)26)8-10-23(11-9-22)12-17(25)20-13-27-18-6-4-5-7-19(18)29-20/h4-7,15-17,20,25H,8-14H2,1-3H3.
What are the key properties of 9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 404.51 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]-5-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 20522089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).