2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide

C22H22Cl2N6O2 — CID 72715440

IUPAC2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide
SMILESO=C(NCc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C22H22Cl2N6O2/c23-16-7-14(8-17(24)10-16)11-25-21(32)29-5-3-22(4-6-29)12-30(13-22)20(31)15-1-2-18-19(9-15)27-28-26-18/h1-2,7-10H,3-6,11-13H2,(H,25,32)(H,26,27,28)
InChIKeyYVMNKCFORDUTCB-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.71
Rot. Bonds3

About 2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide

2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide (PubChem CID 72715440) has the molecular formula C22H22Cl2N6O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

Compound Name2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide
PubChem CID72715440
Molecular FormulaC22H22Cl2N6O2
Molecular Weight473.36 g/mol
Exact Mass472.12
IUPAC Name2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide
SMILESO=C(NCc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C22H22Cl2N6O2/c23-16-7-14(8-17(24)10-16)11-25-21(32)29-5-3-22(4-6-29)12-30(13-22)20(31)15-1-2-18-19(9-15)27-28-26-18/h1-2,7-10H,3-6,11-13H2,(H,25,32)(H,26,27,28)
InChIKeyYVMNKCFORDUTCB-UHFFFAOYSA-N
XLogP3.71
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide?
The IUPAC name of 2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide (CID 72715440) is 2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide.
What is the SMILES notation for 2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide?
The canonical SMILES for 2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide is O=C(NCc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of 2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide?
The InChIKey is YVMNKCFORDUTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O2/c23-16-7-14(8-17(24)10-16)11-25-21(32)29-5-3-22(4-6-29)12-30(13-22)20(31)15-1-2-18-19(9-15)27-28-26-18/h1-2,7-10H,3-6,11-13H2,(H,25,32)(H,26,27,28).
What are the key properties of 2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide?
2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide has a molecular weight of 473.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 72715440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).