(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C23H25N5O — CID 166199211

IUPAC(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2ncn[nH]2)c1)N1CCC2(CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C23H25N5O/c29-22(20-8-4-7-19(13-20)21-24-17-25-26-21)28-12-10-23(16-28)9-11-27(15-23)14-18-5-2-1-3-6-18/h1-8,13,17H,9-12,14-16H2,(H,24,25,26)
InChIKeyQKRLCMATXQUQOW-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.21
Rot. Bonds4

About (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone

(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 166199211) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID166199211
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2ncn[nH]2)c1)N1CCC2(CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C23H25N5O/c29-22(20-8-4-7-19(13-20)21-24-17-25-26-21)28-12-10-23(16-28)9-11-27(15-23)14-18-5-2-1-3-6-18/h1-8,13,17H,9-12,14-16H2,(H,24,25,26)
InChIKeyQKRLCMATXQUQOW-UHFFFAOYSA-N
XLogP3.21
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(7-benzyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-3,3-dimethyl-1H-indol-2-one
CID 138998945
5-(9-benzyl-2,9-diazaspiro[4.5]decane-2-carbonyl)pyridine-3-carboxylic acid
CID 166254868
spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 146130656
[(5R)-7-[(4-phenylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 97473134
[7-[(4-phenylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 131661553
3-(7-benzyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
CID 166199217
4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid
CID 154889205
(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-spiro[2.3]hexan-5-ylmethanone
CID 138035435
(3-methoxyphenyl)-[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482722
(3-methoxyphenyl)-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482724
3H-benzimidazol-5-yl-[(5S)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 42289303
1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133080378

Frequently Asked Questions

What is the IUPAC name of (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 166199211) is (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone is O=C(c1cccc(-c2ncn[nH]2)c1)N1CCC2(CCN(Cc3ccccc3)C2)C1.
What is the InChIKey of (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is QKRLCMATXQUQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c29-22(20-8-4-7-19(13-20)21-24-17-25-26-21)28-12-10-23(16-28)9-11-27(15-23)14-18-5-2-1-3-6-18/h1-8,13,17H,9-12,14-16H2,(H,24,25,26).
What are the key properties of (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 387.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 166199211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).