methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate

C23H32N2O4 — CID 45169658

IUPACmethyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1cc(C)c(OC)cc1C)CC2
InChIInChI=1S/C23H32N2O4/c1-6-9-25-21(26)14-19(22(27)29-5)23(25)7-10-24(11-8-23)15-18-12-17(3)20(28-4)13-16(18)2/h6,12-13,19H,1,7-11,14-15H2,2-5H3
InChIKeyPZSOEDMCMIHCRS-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.85
Rot. Bonds6

About methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45169658) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID45169658
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Namemethyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1cc(C)c(OC)cc1C)CC2
InChIInChI=1S/C23H32N2O4/c1-6-9-25-21(26)14-19(22(27)29-5)23(25)7-10-24(11-8-23)15-18-12-17(3)20(28-4)13-16(18)2/h6,12-13,19H,1,7-11,14-15H2,2-5H3
InChIKeyPZSOEDMCMIHCRS-UHFFFAOYSA-N
XLogP2.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45169658) is methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate is C=CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1cc(C)c(OC)cc1C)CC2.
What is the InChIKey of methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is PZSOEDMCMIHCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-6-9-25-21(26)14-19(22(27)29-5)23(25)7-10-24(11-8-23)15-18-12-17(3)20(28-4)13-16(18)2/h6,12-13,19H,1,7-11,14-15H2,2-5H3.
What are the key properties of methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45169658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).