ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

C24H28ClN3O4 — CID 136844077

IUPACethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1O)C[C@H](c1ccc(OC)cc1)N2
InChIInChI=1S/C24H28ClN3O4/c1-3-32-23(30)28-12-10-24(11-13-28)26-20(16-4-7-18(31-2)8-5-16)15-21(27-24)19-14-17(25)6-9-22(19)29/h4-9,14,20,26,29H,3,10-13,15H2,1-2H3/t20-/m1/s1
InChIKeyIZAHJTJUFUOAGA-HXUWFJFHSA-N
MW457.96 g/mol
LogP4.53
Rot. Bonds4

About ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 136844077) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID136844077
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Nameethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1O)C[C@H](c1ccc(OC)cc1)N2
InChIInChI=1S/C24H28ClN3O4/c1-3-32-23(30)28-12-10-24(11-13-28)26-20(16-4-7-18(31-2)8-5-16)15-21(27-24)19-14-17(25)6-9-22(19)29/h4-9,14,20,26,29H,3,10-13,15H2,1-2H3/t20-/m1/s1
InChIKeyIZAHJTJUFUOAGA-HXUWFJFHSA-N
XLogP4.53
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
CID 135633579
4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
CID 136844087
2-[(2R)-2-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
CID 136844071
ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 46246089
ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 95113207
ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 95113054
4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 53197685
ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 53197755
ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 53197732
1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 53197676
1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 95113146
4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113117

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 136844077) is ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1O)C[C@H](c1ccc(OC)cc1)N2.
What is the InChIKey of ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is IZAHJTJUFUOAGA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-3-32-23(30)28-12-10-24(11-13-28)26-20(16-4-7-18(31-2)8-5-16)15-21(27-24)19-14-17(25)6-9-22(19)29/h4-9,14,20,26,29H,3,10-13,15H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 457.96 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 136844077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).