8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H28ClN3O4 — CID 18931398

IUPAC8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(Cl)cc1C(=O)CCCCCCN1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C21H28ClN3O4/c1-29-18-8-7-15(22)14-16(18)17(26)6-4-2-3-5-11-25-12-9-21(10-13-25)19(27)23-20(28)24-21/h7-8,14H,2-6,9-13H2,1H3,(H2,23,24,27,28)
InChIKeyKRPRJMJKDCYAIH-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.16
Rot. Bonds9

About 8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 18931398) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is 8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID18931398
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Name8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(Cl)cc1C(=O)CCCCCCN1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C21H28ClN3O4/c1-29-18-8-7-15(22)14-16(18)17(26)6-4-2-3-5-11-25-12-9-21(10-13-25)19(27)23-20(28)24-21/h7-8,14H,2-6,9-13H2,1H3,(H2,23,24,27,28)
InChIKeyKRPRJMJKDCYAIH-UHFFFAOYSA-N
XLogP3.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.16
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-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 18931398) is 8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1ccc(Cl)cc1C(=O)CCCCCCN1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of 8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is KRPRJMJKDCYAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-29-18-8-7-15(22)14-16(18)17(26)6-4-2-3-5-11-25-12-9-21(10-13-25)19(27)23-20(28)24-21/h7-8,14H,2-6,9-13H2,1H3,(H2,23,24,27,28).
What are the key properties of 8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 421.93 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 18931398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).