(3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

C22H22ClN5O3 — CID 72714940

IUPAC(3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1cccc(Cl)c1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C22H22ClN5O3/c23-17-3-1-2-15(10-17)12-31-21(30)27-8-6-22(7-9-27)13-28(14-22)20(29)16-4-5-18-19(11-16)25-26-24-18/h1-5,10-11H,6-9,12-14H2,(H,24,25,26)
InChIKeyLMTIYKNLPQQREE-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.49
Rot. Bonds3

About (3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

(3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 72714940) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID72714940
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name(3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1cccc(Cl)c1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C22H22ClN5O3/c23-17-3-1-2-15(10-17)12-31-21(30)27-8-6-22(7-9-27)13-28(14-22)20(29)16-4-5-18-19(11-16)25-26-24-18/h1-5,10-11H,6-9,12-14H2,(H,24,25,26)
InChIKeyLMTIYKNLPQQREE-UHFFFAOYSA-N
XLogP3.49
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 72714940) is (3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(OCc1cccc(Cl)c1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of (3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is LMTIYKNLPQQREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c23-17-3-1-2-15(10-17)12-31-21(30)27-8-6-22(7-9-27)13-28(14-22)20(29)16-4-5-18-19(11-16)25-26-24-18/h1-5,10-11H,6-9,12-14H2,(H,24,25,26).
What are the key properties of (3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
(3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 72714940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).