ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate

C26H31N3O6 — CID 55311791

IUPACethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(COC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)nc2ccccc2c1C
InChIInChI=1S/C26H31N3O6/c1-4-17-10-12-26(13-11-17)24(32)29(25(33)28-26)14-21(30)35-15-20-22(23(31)34-5-2)16(3)18-8-6-7-9-19(18)27-20/h6-9,17H,4-5,10-15H2,1-3H3,(H,28,33)
InChIKeyJBZSWPHMUOOCRH-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.65
Rot. Bonds7

About ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate

ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate (PubChem CID 55311791) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
PubChem CID55311791
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Nameethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(COC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)nc2ccccc2c1C
InChIInChI=1S/C26H31N3O6/c1-4-17-10-12-26(13-11-17)24(32)29(25(33)28-26)14-21(30)35-15-20-22(23(31)34-5-2)16(3)18-8-6-7-9-19(18)27-20/h6-9,17H,4-5,10-15H2,1-3H3,(H,28,33)
InChIKeyJBZSWPHMUOOCRH-UHFFFAOYSA-N
XLogP3.65
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.65
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 ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate (CID 55311791) is ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(COC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The InChIKey is JBZSWPHMUOOCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-4-17-10-12-26(13-11-17)24(32)29(25(33)28-26)14-21(30)35-15-20-22(23(31)34-5-2)16(3)18-8-6-7-9-19(18)27-20/h6-9,17H,4-5,10-15H2,1-3H3,(H,28,33).
What are the key properties of ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 55311791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).