1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one

C23H20ClN5O2 — CID 72714564

IUPAC1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(Cl)cc1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C23H20ClN5O2/c24-18-5-1-16(2-6-18)3-8-21(30)28-11-9-23(10-12-28)14-29(15-23)22(31)17-4-7-19-20(13-17)26-27-25-19/h1-2,4-7,13H,9-12,14-15H2,(H,25,26,27)
InChIKeyIJYANMWQCFERTA-UHFFFAOYSA-N
MW433.90 g/mol
LogP2.73
Rot. Bonds1

About 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one

1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one (PubChem CID 72714564) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one
PubChem CID72714564
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(Cl)cc1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C23H20ClN5O2/c24-18-5-1-16(2-6-18)3-8-21(30)28-11-9-23(10-12-28)14-29(15-23)22(31)17-4-7-19-20(13-17)26-27-25-19/h1-2,4-7,13H,9-12,14-15H2,(H,25,26,27)
InChIKeyIJYANMWQCFERTA-UHFFFAOYSA-N
XLogP2.73
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one?
The IUPAC name of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one (CID 72714564) is 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one?
The canonical SMILES for 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one is O=C(C#Cc1ccc(Cl)cc1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one?
The InChIKey is IJYANMWQCFERTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c24-18-5-1-16(2-6-18)3-8-21(30)28-11-9-23(10-12-28)14-29(15-23)22(31)17-4-7-19-20(13-17)26-27-25-19/h1-2,4-7,13H,9-12,14-15H2,(H,25,26,27).
What are the key properties of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one?
1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one has a molecular weight of 433.90 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one is sourced from PubChem (CID 72714564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).