5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one

C20H28N2O4 — CID 122668687

IUPAC5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCC3(CCNCC3O)CC2)ccc2c1COC2=O
InChIInChI=1S/C20H28N2O4/c1-13-14(2-3-15-16(13)12-26-19(15)25)17(23)11-22-8-5-20(6-9-22)4-7-21-10-18(20)24/h2-3,17-18,21,23-24H,4-12H2,1H3/t17-,18?/m0/s1
InChIKeyGJUNKLZYZTYPRB-ZENAZSQFSA-N
MW360.45 g/mol
LogP1.14
Rot. Bonds3

About 5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 122668687) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID122668687
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCC3(CCNCC3O)CC2)ccc2c1COC2=O
InChIInChI=1S/C20H28N2O4/c1-13-14(2-3-15-16(13)12-26-19(15)25)17(23)11-22-8-5-20(6-9-22)4-7-21-10-18(20)24/h2-3,17-18,21,23-24H,4-12H2,1H3/t17-,18?/m0/s1
InChIKeyGJUNKLZYZTYPRB-ZENAZSQFSA-N
XLogP1.14
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 122668687) is 5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCC3(CCNCC3O)CC2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is GJUNKLZYZTYPRB-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13-14(2-3-15-16(13)12-26-19(15)25)17(23)11-22-8-5-20(6-9-22)4-7-21-10-18(20)24/h2-3,17-18,21,23-24H,4-12H2,1H3/t17-,18?/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 360.45 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 122668687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).