methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate

C23H33N3O4 — CID 134522053

IUPACmethyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccc(C)cc3)CC1)OC2=O
InChIInChI=1S/C23H33N3O4/c1-18-3-5-19(6-4-18)25-15-13-24(14-16-25)10-7-20-17-23(21(27)30-20)8-11-26(12-9-23)22(28)29-2/h3-6,20H,7-17H2,1-2H3
InChIKeyVOJBZZBHLSTQEF-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.67
Rot. Bonds4

About methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate

methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 134522053) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID134522053
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Namemethyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccc(C)cc3)CC1)OC2=O
InChIInChI=1S/C23H33N3O4/c1-18-3-5-19(6-4-18)25-15-13-24(14-16-25)10-7-20-17-23(21(27)30-20)8-11-26(12-9-23)22(28)29-2/h3-6,20H,7-17H2,1-2H3
InChIKeyVOJBZZBHLSTQEF-UHFFFAOYSA-N
XLogP2.67
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 134522053) is methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate is COC(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccc(C)cc3)CC1)OC2=O.
What is the InChIKey of methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is VOJBZZBHLSTQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-18-3-5-19(6-4-18)25-15-13-24(14-16-25)10-7-20-17-23(21(27)30-20)8-11-26(12-9-23)22(28)29-2/h3-6,20H,7-17H2,1-2H3.
What are the key properties of methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate?
methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 134522053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).