1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate

C21H27ClN2O5 — CID 145356671

IUPAC1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate
SMILESCON1CCC2(CC1)C(C(C)OC(=O)O)=C(c1c(C)cc(Cl)cc1C)C(=O)N2C
InChIInChI=1S/C21H27ClN2O5/c1-12-10-15(22)11-13(2)16(12)17-18(14(3)29-20(26)27)21(23(4)19(17)25)6-8-24(28-5)9-7-21/h10-11,14H,6-9H2,1-5H3,(H,26,27)
InChIKeyMXXBBKYGJFMUGM-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.66
Rot. Bonds4

About 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate

1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate (PubChem CID 145356671) has the molecular formula C21H27ClN2O5 and a molecular weight of 422.91 g/mol. Its IUPAC name is 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate.

Molecular Properties

Compound Name1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate
PubChem CID145356671
Molecular FormulaC21H27ClN2O5
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Name1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate
SMILESCON1CCC2(CC1)C(C(C)OC(=O)O)=C(c1c(C)cc(Cl)cc1C)C(=O)N2C
InChIInChI=1S/C21H27ClN2O5/c1-12-10-15(22)11-13(2)16(12)17-18(14(3)29-20(26)27)21(23(4)19(17)25)6-8-24(28-5)9-7-21/h10-11,14H,6-9H2,1-5H3,(H,26,27)
InChIKeyMXXBBKYGJFMUGM-UHFFFAOYSA-N
XLogP3.66
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate?
The IUPAC name of 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate (CID 145356671) is 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate.
What is the SMILES notation for 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate?
The canonical SMILES for 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate is CON1CCC2(CC1)C(C(C)OC(=O)O)=C(c1c(C)cc(Cl)cc1C)C(=O)N2C.
What is the InChIKey of 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate?
The InChIKey is MXXBBKYGJFMUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5/c1-12-10-15(22)11-13(2)16(12)17-18(14(3)29-20(26)27)21(23(4)19(17)25)6-8-24(28-5)9-7-21/h10-11,14H,6-9H2,1-5H3,(H,26,27).
What are the key properties of 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate?
1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate has a molecular weight of 422.91 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate is sourced from PubChem (CID 145356671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).