ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate

C31H39N3O5 — CID 46892481

IUPACethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)N(CC(=O)Nc3c(C(C)C)cccc3C(C)C)C(=O)C23CCCCC3)cc1
InChIInChI=1S/C31H39N3O5/c1-6-39-28(36)22-13-15-23(16-14-22)34-30(38)33(29(37)31(34)17-8-7-9-18-31)19-26(35)32-27-24(20(2)3)11-10-12-25(27)21(4)5/h10-16,20-21H,6-9,17-19H2,1-5H3,(H,32,35)
InChIKeyPYRZSSIZYWSOBY-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.22
Rot. Bonds8

About ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate

ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate (PubChem CID 46892481) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate
PubChem CID46892481
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Nameethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)N(CC(=O)Nc3c(C(C)C)cccc3C(C)C)C(=O)C23CCCCC3)cc1
InChIInChI=1S/C31H39N3O5/c1-6-39-28(36)22-13-15-23(16-14-22)34-30(38)33(29(37)31(34)17-8-7-9-18-31)19-26(35)32-27-24(20(2)3)11-10-12-25(27)21(4)5/h10-16,20-21H,6-9,17-19H2,1-5H3,(H,32,35)
InChIKeyPYRZSSIZYWSOBY-UHFFFAOYSA-N
XLogP6.22
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.22
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 ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate (CID 46892481) is ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)N(CC(=O)Nc3c(C(C)C)cccc3C(C)C)C(=O)C23CCCCC3)cc1.
What is the InChIKey of ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate?
The InChIKey is PYRZSSIZYWSOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-6-39-28(36)22-13-15-23(16-14-22)34-30(38)33(29(37)31(34)17-8-7-9-18-31)19-26(35)32-27-24(20(2)3)11-10-12-25(27)21(4)5/h10-16,20-21H,6-9,17-19H2,1-5H3,(H,32,35).
What are the key properties of ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate?
ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate has a molecular weight of 533.67 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl]benzoate is sourced from PubChem (CID 46892481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).