1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone

C25H28ClN5O3 — CID 72714469

IUPAC1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1cc(Cl)ccc1OCC(=O)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C25H28ClN5O3/c1-16(2)19-12-18(26)4-6-22(19)34-13-23(32)30-9-7-25(8-10-30)14-31(15-25)24(33)17-3-5-20-21(11-17)28-29-27-20/h3-6,11-12,16H,7-10,13-15H2,1-2H3,(H,27,28,29)
InChIKeyYMNUUEPTOAODOJ-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.88
Rot. Bonds5

About 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone

1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone (PubChem CID 72714469) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone
PubChem CID72714469
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1cc(Cl)ccc1OCC(=O)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C25H28ClN5O3/c1-16(2)19-12-18(26)4-6-22(19)34-13-23(32)30-9-7-25(8-10-30)14-31(15-25)24(33)17-3-5-20-21(11-17)28-29-27-20/h3-6,11-12,16H,7-10,13-15H2,1-2H3,(H,27,28,29)
InChIKeyYMNUUEPTOAODOJ-UHFFFAOYSA-N
XLogP3.88
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone (CID 72714469) is 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone is CC(C)c1cc(Cl)ccc1OCC(=O)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]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone?
The InChIKey is YMNUUEPTOAODOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-16(2)19-12-18(26)4-6-22(19)34-13-23(32)30-9-7-25(8-10-30)14-31(15-25)24(33)17-3-5-20-21(11-17)28-29-27-20/h3-6,11-12,16H,7-10,13-15H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone?
1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone has a molecular weight of 481.98 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 72714469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).