8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

C21H30ClN3O6 — CID 18931240

IUPAC8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCOc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1OC.Cl
InChIInChI=1S/C21H29N3O6.ClH/c1-28-16-13-18(30-3)17(29-2)12-14(16)15(25)6-4-5-9-24-10-7-21(8-11-24)19(26)22-20(27)23-21;/h12-13H,4-11H2,1-3H3,(H2,22,23,26,27);1H
InChIKeyUMPMKINNVSGRCJ-UHFFFAOYSA-N
MW455.94 g/mol
LogP2.16
Rot. Bonds9

About 8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (PubChem CID 18931240) has the molecular formula C21H30ClN3O6 and a molecular weight of 455.94 g/mol. Its IUPAC name is 8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
PubChem CID18931240
Molecular FormulaC21H30ClN3O6
Molecular Weight455.94 g/mol
Exact Mass455.18
IUPAC Name8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCOc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1OC.Cl
InChIInChI=1S/C21H29N3O6.ClH/c1-28-16-13-18(30-3)17(29-2)12-14(16)15(25)6-4-5-9-24-10-7-21(8-11-24)19(26)22-20(27)23-21;/h12-13H,4-11H2,1-3H3,(H2,22,23,26,27);1H
InChIKeyUMPMKINNVSGRCJ-UHFFFAOYSA-N
XLogP2.16
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The IUPAC name of 8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (CID 18931240) is 8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.
What is the SMILES notation for 8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The canonical SMILES for 8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1OC.Cl.
What is the InChIKey of 8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The InChIKey is UMPMKINNVSGRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6.ClH/c1-28-16-13-18(30-3)17(29-2)12-14(16)15(25)6-4-5-9-24-10-7-21(8-11-24)19(26)22-20(27)23-21;/h12-13H,4-11H2,1-3H3,(H2,22,23,26,27);1H.
What are the key properties of 8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride has a molecular weight of 455.94 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is sourced from PubChem (CID 18931240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).