(3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate

C23H20ClN5O3 — CID 146814865

IUPAC(3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESN#Cc1cc(Cl)cc(COC(=O)N2CC3(CC(CC(=O)c4ccc5n[nH]nc5c4)C3)C2)c1
InChIInChI=1S/C23H20ClN5O3/c24-18-4-14(10-25)3-15(5-18)11-32-22(31)29-12-23(13-29)8-16(9-23)6-21(30)17-1-2-19-20(7-17)27-28-26-19/h1-5,7,16H,6,8-9,11-13H2,(H,26,27,28)
InChIKeySAWSQLLUSCVYIZ-UHFFFAOYSA-N
MW449.90 g/mol
LogP4.10
Rot. Bonds5

About (3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate

(3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 146814865) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is (3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Name(3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID146814865
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name(3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESN#Cc1cc(Cl)cc(COC(=O)N2CC3(CC(CC(=O)c4ccc5n[nH]nc5c4)C3)C2)c1
InChIInChI=1S/C23H20ClN5O3/c24-18-4-14(10-25)3-15(5-18)11-32-22(31)29-12-23(13-29)8-16(9-23)6-21(30)17-1-2-19-20(7-17)27-28-26-19/h1-5,7,16H,6,8-9,11-13H2,(H,26,27,28)
InChIKeySAWSQLLUSCVYIZ-UHFFFAOYSA-N
XLogP4.10
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of (3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 146814865) is (3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for (3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for (3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate is N#Cc1cc(Cl)cc(COC(=O)N2CC3(CC(CC(=O)c4ccc5n[nH]nc5c4)C3)C2)c1.
What is the InChIKey of (3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is SAWSQLLUSCVYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c24-18-4-14(10-25)3-15(5-18)11-32-22(31)29-12-23(13-29)8-16(9-23)6-21(30)17-1-2-19-20(7-17)27-28-26-19/h1-5,7,16H,6,8-9,11-13H2,(H,26,27,28).
What are the key properties of (3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
(3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 449.90 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 146814865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).