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

C25H30ClN3O4 — CID 26133467

IUPAC3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cc(Cl)ccc1O)CC2
InChIInChI=1S/C25H30ClN3O4/c1-33-15-5-12-29-24(32)28(17-19-6-3-2-4-7-19)23(31)25(29)10-13-27(14-11-25)18-20-16-21(26)8-9-22(20)30/h2-4,6-9,16,30H,5,10-15,17-18H2,1H3
InChIKeyWJXXKRVFBADIKG-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.88
Rot. Bonds8

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

3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26133467) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is 3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26133467
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cc(Cl)ccc1O)CC2
InChIInChI=1S/C25H30ClN3O4/c1-33-15-5-12-29-24(32)28(17-19-6-3-2-4-7-19)23(31)25(29)10-13-27(14-11-25)18-20-16-21(26)8-9-22(20)30/h2-4,6-9,16,30H,5,10-15,17-18H2,1H3
InChIKeyWJXXKRVFBADIKG-UHFFFAOYSA-N
XLogP3.88
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26133467) is 3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cc(Cl)ccc1O)CC2.
What is the InChIKey of 3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is WJXXKRVFBADIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-33-15-5-12-29-24(32)28(17-19-6-3-2-4-7-19)23(31)25(29)10-13-27(14-11-25)18-20-16-21(26)8-9-22(20)30/h2-4,6-9,16,30H,5,10-15,17-18H2,1H3.
What are the key properties of 3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 471.99 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26133467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).