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

C21H28ClN3O3 — CID 122185384

IUPAC8-[(5-chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(C2CCCC2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O
InChIInChI=1S/C21H28ClN3O3/c1-2-24-19(27)21(25(20(24)28)17-5-3-4-6-17)9-11-23(12-10-21)14-15-13-16(22)7-8-18(15)26/h7-8,13,17,26H,2-6,9-12,14H2,1H3
InChIKeyVEJXGPLXKYYLFV-UHFFFAOYSA-N
MW405.93 g/mol
LogP3.61
Rot. Bonds4

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

8-[(5-chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185384) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(5-chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185384
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name8-[(5-chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(C2CCCC2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O
InChIInChI=1S/C21H28ClN3O3/c1-2-24-19(27)21(25(20(24)28)17-5-3-4-6-17)9-11-23(12-10-21)14-15-13-16(22)7-8-18(15)26/h7-8,13,17,26H,2-6,9-12,14H2,1H3
InChIKeyVEJXGPLXKYYLFV-UHFFFAOYSA-N
XLogP3.61
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.61
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]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185384) is 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(C2CCCC2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O.
What is the InChIKey of 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VEJXGPLXKYYLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-2-24-19(27)21(25(20(24)28)17-5-3-4-6-17)9-11-23(12-10-21)14-15-13-16(22)7-8-18(15)26/h7-8,13,17,26H,2-6,9-12,14H2,1H3.
What are the key properties of 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(5-chloro-2-hydroxyphenyl)methyl]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 405.93 g/mol, XLogP of 3.61, 4 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]-1-cyclopentyl-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).