8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C24H28ClN3O3 — CID 122185387

IUPAC8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O
InChIInChI=1S/C24H28ClN3O3/c1-2-27-22(30)24(28(23(27)31)13-10-18-6-4-3-5-7-18)11-14-26(15-12-24)17-19-16-20(25)8-9-21(19)29/h3-9,16,29H,2,10-15,17H2,1H3
InChIKeyFMHKVOOQHQFELA-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.91
Rot. Bonds6

About 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185387) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185387
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O
InChIInChI=1S/C24H28ClN3O3/c1-2-27-22(30)24(28(23(27)31)13-10-18-6-4-3-5-7-18)11-14-26(15-12-24)17-19-16-20(25)8-9-21(19)29/h3-9,16,29H,2,10-15,17H2,1H3
InChIKeyFMHKVOOQHQFELA-UHFFFAOYSA-N
XLogP3.91
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185387) is 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O.
What is the InChIKey of 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is FMHKVOOQHQFELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-2-27-22(30)24(28(23(27)31)13-10-18-6-4-3-5-7-18)11-14-26(15-12-24)17-19-16-20(25)8-9-21(19)29/h3-9,16,29H,2,10-15,17H2,1H3.
What are the key properties of 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 441.96 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).