methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

C21H29ClN2O5 — CID 45175026

IUPACmethyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCN1C(=O)CC(C(=O)OC)C12CCN(Cc1ccc(OC)c(OC)c1Cl)CC2
InChIInChI=1S/C21H29ClN2O5/c1-5-24-17(25)12-15(20(26)29-4)21(24)8-10-23(11-9-21)13-14-6-7-16(27-2)19(28-3)18(14)22/h6-7,15H,5,8-13H2,1-4H3
InChIKeyLFPRSEIULQSCFM-UHFFFAOYSA-N
MW424.93 g/mol
LogP2.73
Rot. Bonds6

About methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45175026) has the molecular formula C21H29ClN2O5 and a molecular weight of 424.93 g/mol. Its IUPAC name is methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID45175026
Molecular FormulaC21H29ClN2O5
Molecular Weight424.93 g/mol
Exact Mass424.18
IUPAC Namemethyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCN1C(=O)CC(C(=O)OC)C12CCN(Cc1ccc(OC)c(OC)c1Cl)CC2
InChIInChI=1S/C21H29ClN2O5/c1-5-24-17(25)12-15(20(26)29-4)21(24)8-10-23(11-9-21)13-14-6-7-16(27-2)19(28-3)18(14)22/h6-7,15H,5,8-13H2,1-4H3
InChIKeyLFPRSEIULQSCFM-UHFFFAOYSA-N
XLogP2.73
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45175026) is methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is CCN1C(=O)CC(C(=O)OC)C12CCN(Cc1ccc(OC)c(OC)c1Cl)CC2.
What is the InChIKey of methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is LFPRSEIULQSCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O5/c1-5-24-17(25)12-15(20(26)29-4)21(24)8-10-23(11-9-21)13-14-6-7-16(27-2)19(28-3)18(14)22/h6-7,15H,5,8-13H2,1-4H3.
What are the key properties of methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 424.93 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-ethyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45175026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).