3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione

C21H31N3O4 — CID 2583592

IUPAC3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
SMILESCOCCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1C
InChIInChI=1S/C21H31N3O4/c1-15-13-17(16(2)23(15)11-12-28-3)18(25)14-24-19(26)21(22-20(24)27)9-7-5-4-6-8-10-21/h13H,4-12,14H2,1-3H3,(H,22,27)
InChIKeyPFMHGYCONHKAQZ-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.97
Rot. Bonds6

About 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione

3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione (PubChem CID 2583592) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
PubChem CID2583592
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
SMILESCOCCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1C
InChIInChI=1S/C21H31N3O4/c1-15-13-17(16(2)23(15)11-12-28-3)18(25)14-24-19(26)21(22-20(24)27)9-7-5-4-6-8-10-21/h13H,4-12,14H2,1-3H3,(H,22,27)
InChIKeyPFMHGYCONHKAQZ-UHFFFAOYSA-N
XLogP2.97
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The IUPAC name of 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione (CID 2583592) is 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione.
What is the SMILES notation for 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The canonical SMILES for 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione is COCCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1C.
What is the InChIKey of 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The InChIKey is PFMHGYCONHKAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-15-13-17(16(2)23(15)11-12-28-3)18(25)14-24-19(26)21(22-20(24)27)9-7-5-4-6-8-10-21/h13H,4-12,14H2,1-3H3,(H,22,27).
What are the key properties of 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione has a molecular weight of 389.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione is sourced from PubChem (CID 2583592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).