8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C25H33N3O6 — CID 143341301

IUPAC8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(CN2CCC3(CC2)C(=O)N(CC2=CCOC=C2)C(=O)N3CCCO)cc(OC)c1
InChIInChI=1S/C25H33N3O6/c1-32-21-14-20(15-22(16-21)33-2)17-26-9-6-25(7-10-26)23(30)27(18-19-4-12-34-13-5-19)24(31)28(25)8-3-11-29/h4-5,12,14-16,29H,3,6-11,13,17-18H2,1-2H3
InChIKeyUHGGORXEAJZOTI-UHFFFAOYSA-N
MW471.55 g/mol
LogP2.16
Rot. Bonds9

About 8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 143341301) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is 8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID143341301
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(CN2CCC3(CC2)C(=O)N(CC2=CCOC=C2)C(=O)N3CCCO)cc(OC)c1
InChIInChI=1S/C25H33N3O6/c1-32-21-14-20(15-22(16-21)33-2)17-26-9-6-25(7-10-26)23(30)27(18-19-4-12-34-13-5-19)24(31)28(25)8-3-11-29/h4-5,12,14-16,29H,3,6-11,13,17-18H2,1-2H3
InChIKeyUHGGORXEAJZOTI-UHFFFAOYSA-N
XLogP2.16
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 143341301) is 8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1cc(CN2CCC3(CC2)C(=O)N(CC2=CCOC=C2)C(=O)N3CCCO)cc(OC)c1.
What is the InChIKey of 8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is UHGGORXEAJZOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-32-21-14-20(15-22(16-21)33-2)17-26-9-6-25(7-10-26)23(30)27(18-19-4-12-34-13-5-19)24(31)28(25)8-3-11-29/h4-5,12,14-16,29H,3,6-11,13,17-18H2,1-2H3.
What are the key properties of 8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 471.55 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-(2H-pyran-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 143341301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).