1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

C24H26ClN5O3 — CID 122691262

IUPAC1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCc1cc(Cl)cc(C(C)OC(=O)N2CCC3(CC2)CN(C(=O)c2ccc4n[nH]nc4c2)C3)c1
InChIInChI=1S/C24H26ClN5O3/c1-15-9-18(11-19(25)10-15)16(2)33-23(32)29-7-5-24(6-8-29)13-30(14-24)22(31)17-3-4-20-21(12-17)27-28-26-20/h3-4,9-12,16H,5-8,13-14H2,1-2H3,(H,26,27,28)
InChIKeyAAUHJESSXYBSOE-UHFFFAOYSA-N
MW467.96 g/mol
LogP4.36
Rot. Bonds3

About 1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 122691262) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is 1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID122691262
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCc1cc(Cl)cc(C(C)OC(=O)N2CCC3(CC2)CN(C(=O)c2ccc4n[nH]nc4c2)C3)c1
InChIInChI=1S/C24H26ClN5O3/c1-15-9-18(11-19(25)10-15)16(2)33-23(32)29-7-5-24(6-8-29)13-30(14-24)22(31)17-3-4-20-21(12-17)27-28-26-20/h3-4,9-12,16H,5-8,13-14H2,1-2H3,(H,26,27,28)
InChIKeyAAUHJESSXYBSOE-UHFFFAOYSA-N
XLogP4.36
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of 1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 122691262) is 1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for 1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for 1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is Cc1cc(Cl)cc(C(C)OC(=O)N2CCC3(CC2)CN(C(=O)c2ccc4n[nH]nc4c2)C3)c1.
What is the InChIKey of 1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is AAUHJESSXYBSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-15-9-18(11-19(25)10-15)16(2)33-23(32)29-7-5-24(6-8-29)13-30(14-24)22(31)17-3-4-20-21(12-17)27-28-26-20/h3-4,9-12,16H,5-8,13-14H2,1-2H3,(H,26,27,28).
What are the key properties of 1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 467.96 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylphenyl)ethyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 122691262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).