1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone

C20H27N5O2 — CID 146068786

IUPAC1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CC2(CN(Cc3ccccc3)CC2c2n[nH]c(C)n2)C1
InChIInChI=1S/C20H27N5O2/c1-3-27-11-18(26)25-13-20(14-25)12-24(9-16-7-5-4-6-8-16)10-17(20)19-21-15(2)22-23-19/h4-8,17H,3,9-14H2,1-2H3,(H,21,22,23)
InChIKeyGBOLLUHQCDHXHI-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.58
Rot. Bonds6

About 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone

1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone (PubChem CID 146068786) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone
PubChem CID146068786
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CC2(CN(Cc3ccccc3)CC2c2n[nH]c(C)n2)C1
InChIInChI=1S/C20H27N5O2/c1-3-27-11-18(26)25-13-20(14-25)12-24(9-16-7-5-4-6-8-16)10-17(20)19-21-15(2)22-23-19/h4-8,17H,3,9-14H2,1-2H3,(H,21,22,23)
InChIKeyGBOLLUHQCDHXHI-UHFFFAOYSA-N
XLogP1.58
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 146068743
[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone
CID 146068752
1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone
CID 146068768
[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone
CID 146068781
1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone
CID 134071620
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133130299
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
CID 90648778
1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one
CID 146071051
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
1-benzyl-8-(2-ethoxyacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165418293
N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 136586447
[(8R)-5-benzyl-8-methyl-5-azaspiro[2.5]octan-7-yl]carbamic acid
CID 20792051

Frequently Asked Questions

What is the IUPAC name of 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone?
The IUPAC name of 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone (CID 146068786) is 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone is CCOCC(=O)N1CC2(CN(Cc3ccccc3)CC2c2n[nH]c(C)n2)C1.
What is the InChIKey of 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone?
The InChIKey is GBOLLUHQCDHXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-3-27-11-18(26)25-13-20(14-25)12-24(9-16-7-5-4-6-8-16)10-17(20)19-21-15(2)22-23-19/h4-8,17H,3,9-14H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone?
1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone has a molecular weight of 369.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-ethoxyethanone is sourced from PubChem (CID 146068786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).