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

C22H32N2O5 — CID 20522112

IUPAC9-[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
SMILESCC1OC2(CCN(CC(O)C3COc4ccccc4O3)CC2)C(C(C)C)NC1=O
InChIInChI=1S/C22H32N2O5/c1-14(2)20-22(29-15(3)21(26)23-20)8-10-24(11-9-22)12-16(25)19-13-27-17-6-4-5-7-18(17)28-19/h4-7,14-16,19-20,25H,8-13H2,1-3H3,(H,23,26)
InChIKeyLZEXRSSUCNTILI-UHFFFAOYSA-N
MW404.51 g/mol
LogP1.58
Rot. Bonds4

About 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

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 (PubChem CID 20522112) 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]-2-methyl-5-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]-2-methyl-5-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID20522112
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name9-[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
SMILESCC1OC2(CCN(CC(O)C3COc4ccccc4O3)CC2)C(C(C)C)NC1=O
InChIInChI=1S/C22H32N2O5/c1-14(2)20-22(29-15(3)21(26)23-20)8-10-24(11-9-22)12-16(25)19-13-27-17-6-4-5-7-18(17)28-19/h4-7,14-16,19-20,25H,8-13H2,1-3H3,(H,23,26)
InChIKeyLZEXRSSUCNTILI-UHFFFAOYSA-N
XLogP1.58
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1OC2(CCN(CC(O)C3COc4ccccc4O3)CC2)C(C(C)C)NC1=O.
What is the InChIKey of 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?
The InChIKey is LZEXRSSUCNTILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-14(2)20-22(29-15(3)21(26)23-20)8-10-24(11-9-22)12-16(25)19-13-27-17-6-4-5-7-18(17)28-19/h4-7,14-16,19-20,25H,8-13H2,1-3H3,(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 404.51 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 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]-2-methyl-5-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 20522112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).