(3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate

C21H19Cl2N5O3 — CID 72715033

IUPAC(3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCC2(C1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C21H19Cl2N5O3/c22-15-5-13(6-16(23)8-15)9-31-20(30)27-4-3-21(10-27)11-28(12-21)19(29)14-1-2-17-18(7-14)25-26-24-17/h1-2,5-8H,3-4,9-12H2,(H,24,25,26)
InChIKeyIGKPGOAZPNQIRH-UHFFFAOYSA-N
MW460.32 g/mol
LogP3.75
Rot. Bonds3

About (3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate

(3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate (PubChem CID 72715033) has the molecular formula C21H19Cl2N5O3 and a molecular weight of 460.32 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
PubChem CID72715033
Molecular FormulaC21H19Cl2N5O3
Molecular Weight460.32 g/mol
Exact Mass459.09
IUPAC Name(3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCC2(C1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C21H19Cl2N5O3/c22-15-5-13(6-16(23)8-15)9-31-20(30)27-4-3-21(10-27)11-28(12-21)19(29)14-1-2-17-18(7-14)25-26-24-17/h1-2,5-8H,3-4,9-12H2,(H,24,25,26)
InChIKeyIGKPGOAZPNQIRH-UHFFFAOYSA-N
XLogP3.75
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.75
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 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate (CID 72715033) is (3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1CCC2(C1)CN(C(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of (3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The InChIKey is IGKPGOAZPNQIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3/c22-15-5-13(6-16(23)8-15)9-31-20(30)27-4-3-21(10-27)11-28(12-21)19(29)14-1-2-17-18(7-14)25-26-24-17/h1-2,5-8H,3-4,9-12H2,(H,24,25,26).
What are the key properties of (3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
(3,5-dichlorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate has a molecular weight of 460.32 g/mol, XLogP of 3.75, 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 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 72715033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).