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

C24H28ClN3O4 — CID 122185388

IUPAC8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(Cc2ccc(OC)cc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O
InChIInChI=1S/C24H28ClN3O4/c1-3-27-22(30)24(28(23(27)31)15-17-4-7-20(32-2)8-5-17)10-12-26(13-11-24)16-18-14-19(25)6-9-21(18)29/h4-9,14,29H,3,10-13,15-16H2,1-2H3
InChIKeyRUUNVDBQXQNHJF-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.87
Rot. Bonds6

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

8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185388) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185388
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(Cc2ccc(OC)cc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O
InChIInChI=1S/C24H28ClN3O4/c1-3-27-22(30)24(28(23(27)31)15-17-4-7-20(32-2)8-5-17)10-12-26(13-11-24)16-18-14-19(25)6-9-21(18)29/h4-9,14,29H,3,10-13,15-16H2,1-2H3
InChIKeyRUUNVDBQXQNHJF-UHFFFAOYSA-N
XLogP3.87
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185388) is 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(Cc2ccc(OC)cc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O.
What is the InChIKey of 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is RUUNVDBQXQNHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-3-27-22(30)24(28(23(27)31)15-17-4-7-20(32-2)8-5-17)10-12-26(13-11-24)16-18-14-19(25)6-9-21(18)29/h4-9,14,29H,3,10-13,15-16H2,1-2H3.
What are the key properties of 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 457.96 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).