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

C27H31N5O3 — CID 26221965

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2nc4ccccc4nc2C)CC3)cc1
InChIInChI=1S/C27H31N5O3/c1-19-24(29-23-7-5-4-6-22(23)28-19)18-31-16-13-27(14-17-31)25(33)30(2)26(34)32(27)15-12-20-8-10-21(35-3)11-9-20/h4-11H,12-18H2,1-3H3
InChIKeyHATVHUDYNBGYQI-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.42
Rot. Bonds6

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

1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26221965) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26221965
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2nc4ccccc4nc2C)CC3)cc1
InChIInChI=1S/C27H31N5O3/c1-19-24(29-23-7-5-4-6-22(23)28-19)18-31-16-13-27(14-17-31)25(33)30(2)26(34)32(27)15-12-20-8-10-21(35-3)11-9-20/h4-11H,12-18H2,1-3H3
InChIKeyHATVHUDYNBGYQI-UHFFFAOYSA-N
XLogP3.42
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
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 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26221965) is 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2nc4ccccc4nc2C)CC3)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is HATVHUDYNBGYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-19-24(29-23-7-5-4-6-22(23)28-19)18-31-16-13-27(14-17-31)25(33)30(2)26(34)32(27)15-12-20-8-10-21(35-3)11-9-20/h4-11H,12-18H2,1-3H3.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 473.58 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-methylquinoxalin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26221965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).