N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide

C22H21Cl2N5O2 — CID 72715125

IUPACN-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NC1CC2(C1)CN(C(=O)CCc1cc(Cl)cc(Cl)c1)C2)c1ccc2n[nH]nc2c1
InChIInChI=1S/C22H21Cl2N5O2/c23-15-5-13(6-16(24)8-15)1-4-20(30)29-11-22(12-29)9-17(10-22)25-21(31)14-2-3-18-19(7-14)27-28-26-18/h2-3,5-8,17H,1,4,9-12H2,(H,25,31)(H,26,27,28)
InChIKeyQSDZSKSAPMAMLJ-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.62
Rot. Bonds5

About N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide

N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 72715125) has the molecular formula C22H21Cl2N5O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide
PubChem CID72715125
Molecular FormulaC22H21Cl2N5O2
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC NameN-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NC1CC2(C1)CN(C(=O)CCc1cc(Cl)cc(Cl)c1)C2)c1ccc2n[nH]nc2c1
InChIInChI=1S/C22H21Cl2N5O2/c23-15-5-13(6-16(24)8-15)1-4-20(30)29-11-22(12-29)9-17(10-22)25-21(31)14-2-3-18-19(7-14)27-28-26-18/h2-3,5-8,17H,1,4,9-12H2,(H,25,31)(H,26,27,28)
InChIKeyQSDZSKSAPMAMLJ-UHFFFAOYSA-N
XLogP3.62
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide (CID 72715125) is N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide is O=C(NC1CC2(C1)CN(C(=O)CCc1cc(Cl)cc(Cl)c1)C2)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is QSDZSKSAPMAMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2/c23-15-5-13(6-16(24)8-15)1-4-20(30)29-11-22(12-29)9-17(10-22)25-21(31)14-2-3-18-19(7-14)27-28-26-18/h2-3,5-8,17H,1,4,9-12H2,(H,25,31)(H,26,27,28).
What are the key properties of N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide?
N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 458.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 72715125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).