[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone

C24H32N2O4 — CID 171910424

IUPAC[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCC3(CC2)CC(O)CN(C2CCOCC2)C3)oc2ccccc12
InChIInChI=1S/C24H32N2O4/c1-17-20-4-2-3-5-21(20)30-22(17)23(28)25-10-8-24(9-11-25)14-19(27)15-26(16-24)18-6-12-29-13-7-18/h2-5,18-19,27H,6-16H2,1H3
InChIKeyOWZROWMGYCJGLC-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.21
Rot. Bonds2

About [4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone

[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 171910424) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is [4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID171910424
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCC3(CC2)CC(O)CN(C2CCOCC2)C3)oc2ccccc12
InChIInChI=1S/C24H32N2O4/c1-17-20-4-2-3-5-21(20)30-22(17)23(28)25-10-8-24(9-11-25)14-19(27)15-26(16-24)18-6-12-29-13-7-18/h2-5,18-19,27H,6-16H2,1H3
InChIKeyOWZROWMGYCJGLC-UHFFFAOYSA-N
XLogP3.21
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-quinolin-2-ylmethanone
CID 171911330
[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone
CID 171915962
(3,5-dimethylimidazol-4-yl)-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 171912358
(5-fluoro-2-pyridinyl)-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 171914263
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
(4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 107406469
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 70720743
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 171906400
[3-(methylaminomethyl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119398830
1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604
2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid
CID 172897528

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 171910424) is [4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCC3(CC2)CC(O)CN(C2CCOCC2)C3)oc2ccccc12.
What is the InChIKey of [4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is OWZROWMGYCJGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-17-20-4-2-3-5-21(20)30-22(17)23(28)25-10-8-24(9-11-25)14-19(27)15-26(16-24)18-6-12-29-13-7-18/h2-5,18-19,27H,6-16H2,1H3.
What are the key properties of [4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 412.53 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 171910424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).