[9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone

C24H40N2O2S — CID 70665492

IUPAC[9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC3(CCN(CCCCCCCCCO)CC3)C2)s1
InChIInChI=1S/C24H40N2O2S/c1-21-10-11-22(29-21)23(28)26-16-9-12-24(20-26)13-17-25(18-14-24)15-7-5-3-2-4-6-8-19-27/h10-11,27H,2-9,12-20H2,1H3
InChIKeyIOZHUAVXZYKWTD-UHFFFAOYSA-N
MW420.66 g/mol
LogP5.10
Rot. Bonds10

About [9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone

[9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 70665492) has the molecular formula C24H40N2O2S and a molecular weight of 420.66 g/mol. Its IUPAC name is [9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID70665492
Molecular FormulaC24H40N2O2S
Molecular Weight420.66 g/mol
Exact Mass420.28
IUPAC Name[9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC3(CCN(CCCCCCCCCO)CC3)C2)s1
InChIInChI=1S/C24H40N2O2S/c1-21-10-11-22(29-21)23(28)26-16-9-12-24(20-26)13-17-25(18-14-24)15-7-5-3-2-4-6-8-19-27/h10-11,27H,2-9,12-20H2,1H3
InChIKeyIOZHUAVXZYKWTD-UHFFFAOYSA-N
XLogP5.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.66
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone (CID 70665492) is [9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCCC3(CCN(CCCCCCCCCO)CC3)C2)s1.
What is the InChIKey of [9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is IOZHUAVXZYKWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O2S/c1-21-10-11-22(29-21)23(28)26-16-9-12-24(20-26)13-17-25(18-14-24)15-7-5-3-2-4-6-8-19-27/h10-11,27H,2-9,12-20H2,1H3.
What are the key properties of [9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone?
[9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 420.66 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(9-hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 70665492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).