3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H36N4O4 — CID 45488291

IUPAC3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CCN(Cc2ccc(O)cc2)CC3)cc1
InChIInChI=1S/C27H36N4O4/c1-28(2)18-19-30-25(33)27(13-16-29(17-14-27)20-22-4-8-23(32)9-5-22)31(26(30)34)15-12-21-6-10-24(35-3)11-7-21/h4-11,32H,12-20H2,1-3H3
InChIKeyOFPMEKAHPHTJLN-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.80
Rot. Bonds9

About 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 45488291) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID45488291
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CCN(Cc2ccc(O)cc2)CC3)cc1
InChIInChI=1S/C27H36N4O4/c1-28(2)18-19-30-25(33)27(13-16-29(17-14-27)20-22-4-8-23(32)9-5-22)31(26(30)34)15-12-21-6-10-24(35-3)11-7-21/h4-11,32H,12-20H2,1-3H3
InChIKeyOFPMEKAHPHTJLN-UHFFFAOYSA-N
XLogP2.80
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 45488291) is 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CCN(Cc2ccc(O)cc2)CC3)cc1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is OFPMEKAHPHTJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-28(2)18-19-30-25(33)27(13-16-29(17-14-27)20-22-4-8-23(32)9-5-22)31(26(30)34)15-12-21-6-10-24(35-3)11-7-21/h4-11,32H,12-20H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 480.61 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 45488291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).