[3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate

C21H25ClN4O4 — CID 143985863

IUPAC[3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate
SMILESCON1CCC2(CC1)NC(=O)C(c1ccc(C)c(Cl)c1)=C2OC(=O)N(C)CCC#N
InChIInChI=1S/C21H25ClN4O4/c1-14-5-6-15(13-16(14)22)17-18(30-20(28)25(2)10-4-9-23)21(24-19(17)27)7-11-26(29-3)12-8-21/h5-6,13H,4,7-8,10-12H2,1-3H3,(H,24,27)
InChIKeyUGBJSZDDRLQIEZ-UHFFFAOYSA-N
MW432.91 g/mol
LogP2.87
Rot. Bonds5

About [3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate

[3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate (PubChem CID 143985863) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is [3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate
PubChem CID143985863
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name[3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate
SMILESCON1CCC2(CC1)NC(=O)C(c1ccc(C)c(Cl)c1)=C2OC(=O)N(C)CCC#N
InChIInChI=1S/C21H25ClN4O4/c1-14-5-6-15(13-16(14)22)17-18(30-20(28)25(2)10-4-9-23)21(24-19(17)27)7-11-26(29-3)12-8-21/h5-6,13H,4,7-8,10-12H2,1-3H3,(H,24,27)
InChIKeyUGBJSZDDRLQIEZ-UHFFFAOYSA-N
XLogP2.87
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate?
The IUPAC name of [3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate (CID 143985863) is [3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate.
What is the SMILES notation for [3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate?
The canonical SMILES for [3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate is CON1CCC2(CC1)NC(=O)C(c1ccc(C)c(Cl)c1)=C2OC(=O)N(C)CCC#N.
What is the InChIKey of [3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate?
The InChIKey is UGBJSZDDRLQIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-14-5-6-15(13-16(14)22)17-18(30-20(28)25(2)10-4-9-23)21(24-19(17)27)7-11-26(29-3)12-8-21/h5-6,13H,4,7-8,10-12H2,1-3H3,(H,24,27).
What are the key properties of [3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate?
[3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate has a molecular weight of 432.91 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-(2-cyanoethyl)-N-methylcarbamate is sourced from PubChem (CID 143985863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).