(3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate

C22H21Cl2N5O3 — CID 72715611

IUPAC(3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCC2(CCN(C(=O)c3ccc4n[nH]nc4c3)C2)C1
InChIInChI=1S/C22H21Cl2N5O3/c23-16-7-14(8-17(24)10-16)11-32-21(31)29-6-4-22(13-29)3-5-28(12-22)20(30)15-1-2-18-19(9-15)26-27-25-18/h1-2,7-10H,3-6,11-13H2,(H,25,26,27)
InChIKeyASOHJHQBFZEFFM-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.14
Rot. Bonds3

About (3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate

(3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 72715611) has the molecular formula C22H21Cl2N5O3 and a molecular weight of 474.35 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID72715611
Molecular FormulaC22H21Cl2N5O3
Molecular Weight474.35 g/mol
Exact Mass473.10
IUPAC Name(3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCC2(CCN(C(=O)c3ccc4n[nH]nc4c3)C2)C1
InChIInChI=1S/C22H21Cl2N5O3/c23-16-7-14(8-17(24)10-16)11-32-21(31)29-6-4-22(13-29)3-5-28(12-22)20(30)15-1-2-18-19(9-15)26-27-25-18/h1-2,7-10H,3-6,11-13H2,(H,25,26,27)
InChIKeyASOHJHQBFZEFFM-UHFFFAOYSA-N
XLogP4.14
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 72715611) is (3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1CCC2(CCN(C(=O)c3ccc4n[nH]nc4c3)C2)C1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is ASOHJHQBFZEFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O3/c23-16-7-14(8-17(24)10-16)11-32-21(31)29-6-4-22(13-29)3-5-28(12-22)20(30)15-1-2-18-19(9-15)26-27-25-18/h1-2,7-10H,3-6,11-13H2,(H,25,26,27).
What are the key properties of (3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate?
(3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 474.35 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 72715611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).