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

C21H28N6O2 — CID 146068781

IUPAC[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone
SMILESCc1nc(C2CN(Cc3ccccc3)CC23CN(C(=O)N2CCOCC2)C3)n[nH]1
InChIInChI=1S/C21H28N6O2/c1-16-22-19(24-23-16)18-12-25(11-17-5-3-2-4-6-17)13-21(18)14-27(15-21)20(28)26-7-9-29-10-8-26/h2-6,18H,7-15H2,1H3,(H,22,23,24)
InChIKeyHDBBZJMOCRUHEC-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.47
Rot. Bonds3

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

[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone (PubChem CID 146068781) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone
PubChem CID146068781
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone
SMILESCc1nc(C2CN(Cc3ccccc3)CC23CN(C(=O)N2CCOCC2)C3)n[nH]1
InChIInChI=1S/C21H28N6O2/c1-16-22-19(24-23-16)18-12-25(11-17-5-3-2-4-6-17)13-21(18)14-27(15-21)20(28)26-7-9-29-10-8-26/h2-6,18H,7-15H2,1H3,(H,22,23,24)
InChIKeyHDBBZJMOCRUHEC-UHFFFAOYSA-N
XLogP1.47
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-ethoxyethanone
CID 146068786
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
1-benzyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]pyrrolidin-2-one
CID 127360135
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110398802
[(8R)-5-benzyl-8-methyl-5-azaspiro[2.5]octan-7-yl]carbamic acid
CID 20792051
[4-benzyl-1-(pyridine-3-carbonyl)piperazin-2-yl]-morpholin-4-ylmethanone
CID 24730509
N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]morpholine-4-carboxamide
CID 110284593
4-benzyl-N-ethyl-2-(morpholine-4-carbonyl)piperazine-1-carboxamide
CID 24730515
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
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856

Frequently Asked Questions

What is the IUPAC name of [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [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) is [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone is Cc1nc(C2CN(Cc3ccccc3)CC23CN(C(=O)N2CCOCC2)C3)n[nH]1.
What is the InChIKey of [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone?
The InChIKey is HDBBZJMOCRUHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-16-22-19(24-23-16)18-12-25(11-17-5-3-2-4-6-17)13-21(18)14-27(15-21)20(28)26-7-9-29-10-8-26/h2-6,18H,7-15H2,1H3,(H,22,23,24).
What are the key properties of [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone?
[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone has a molecular weight of 396.50 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 146068781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).