8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C19H23Cl2N3O4 — CID 18931204

IUPAC8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C19H23Cl2N3O4/c1-28-16-13(10-12(20)11-14(16)21)15(25)4-2-3-7-24-8-5-19(6-9-24)17(26)22-18(27)23-19/h10-11H,2-9H2,1H3,(H2,22,23,26,27)
InChIKeyJQSDDPGJUXOEJW-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.03
Rot. Bonds7

About 8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 18931204) has the molecular formula C19H23Cl2N3O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is 8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID18931204
Molecular FormulaC19H23Cl2N3O4
Molecular Weight428.32 g/mol
Exact Mass427.11
IUPAC Name8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C19H23Cl2N3O4/c1-28-16-13(10-12(20)11-14(16)21)15(25)4-2-3-7-24-8-5-19(6-9-24)17(26)22-18(27)23-19/h10-11H,2-9H2,1H3,(H2,22,23,26,27)
InChIKeyJQSDDPGJUXOEJW-UHFFFAOYSA-N
XLogP3.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 18931204) is 8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1c(Cl)cc(Cl)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of 8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is JQSDDPGJUXOEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O4/c1-28-16-13(10-12(20)11-14(16)21)15(25)4-2-3-7-24-8-5-19(6-9-24)17(26)22-18(27)23-19/h10-11H,2-9H2,1H3,(H2,22,23,26,27).
What are the key properties of 8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 428.32 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 18931204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).