2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone

C21H21Cl2N5O — CID 90027200

IUPAC2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CC2(CCNCC2)C1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H21Cl2N5O/c22-15-7-13(8-16(23)11-15)9-19-21(3-5-24-6-4-21)12-28(19)20(29)14-1-2-17-18(10-14)26-27-25-17/h1-2,7-8,10-11,19,24H,3-6,9,12H2,(H,25,26,27)
InChIKeyUJPRKNUTOMWCLM-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.70
Rot. Bonds3

About 2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone

2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone (PubChem CID 90027200) has the molecular formula C21H21Cl2N5O and a molecular weight of 430.34 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
PubChem CID90027200
Molecular FormulaC21H21Cl2N5O
Molecular Weight430.34 g/mol
Exact Mass429.11
IUPAC Name2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CC2(CCNCC2)C1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H21Cl2N5O/c22-15-7-13(8-16(23)11-15)9-19-21(3-5-24-6-4-21)12-28(19)20(29)14-1-2-17-18(10-14)26-27-25-17/h1-2,7-8,10-11,19,24H,3-6,9,12H2,(H,25,26,27)
InChIKeyUJPRKNUTOMWCLM-UHFFFAOYSA-N
XLogP3.70
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(4-chlorophenyl)prop-2-yn-1-one
CID 72714564
(3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate
CID 72714933
(3,5-dichlorophenyl)methyl 7-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 72715032
N-[2-[3-(3,5-dichlorophenyl)propanoyl]-2-azaspiro[3.3]heptan-6-yl]-2H-benzotriazole-5-carboxamide
CID 72715125
US10669268, Example 13
CID 73504567
US10669268, Example 15.76
CID 73506484
1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one
CID 90027251
1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-3-(3,5-dichlorophenyl)propan-1-one
CID 117999641
US10669268, Example 1.14
CID 118270161
US10669268, Example 1.01
CID 118270503
(3,5-dichlorophenyl)methyl 6-(2H-benzotriazole-5-carbonylamino)-2-azaspiro[3.3]heptane-2-carboxylate
CID 72715124
2-(2H-benzotriazole-5-carbonyl)-N-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 72715440

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone (CID 90027200) is 2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1CC2(CCNCC2)C1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is UJPRKNUTOMWCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O/c22-15-7-13(8-16(23)11-15)9-19-21(3-5-24-6-4-21)12-28(19)20(29)14-1-2-17-18(10-14)26-27-25-17/h1-2,7-8,10-11,19,24H,3-6,9,12H2,(H,25,26,27).
What are the key properties of 2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone?
2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 430.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[3-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 90027200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).