2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone

C23H37N5O — CID 146067797

IUPAC2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CC(c2nncn2CC2CC2)C2(CCCCC2)C1
InChIInChI=1S/C23H37N5O/c29-21(16-26-12-6-1-2-7-13-26)27-15-20(23(17-27)10-4-3-5-11-23)22-25-24-18-28(22)14-19-8-9-19/h18-20H,1-17H2
InChIKeyQKAVNALAVDIFRL-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.44
Rot. Bonds5

About 2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone

2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone (PubChem CID 146067797) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone
PubChem CID146067797
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CC(c2nncn2CC2CC2)C2(CCCCC2)C1
InChIInChI=1S/C23H37N5O/c29-21(16-26-12-6-1-2-7-13-26)27-15-20(23(17-27)10-4-3-5-11-23)22-25-24-18-28(22)14-19-8-9-19/h18-20H,1-17H2
InChIKeyQKAVNALAVDIFRL-UHFFFAOYSA-N
XLogP3.44
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone 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

[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]-pyrimidin-5-ylmethanone
CID 146071709
3-cyclopentyl-1-[8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]propan-1-one
CID 155881139
4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-ethyl-2-azaspiro[4.5]decane-2-carboxamide
CID 146067774
2-cyclohexyl-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
CID 146067696
[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]-(furan-3-yl)methanone
CID 146067753
[8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]-(3-methyl-2-pyridinyl)methanone
CID 155882507
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]ethanone
CID 146068146
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-methoxyethanone
CID 155882181
[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone
CID 146067687
1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone
CID 146068143
1-[4-[8-(4-propyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octane-6-carbonyl]piperidin-1-yl]ethanone
CID 155882424
(1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
CID 155880641

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone (CID 146067797) is 2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone is O=C(CN1CCCCCC1)N1CC(c2nncn2CC2CC2)C2(CCCCC2)C1.
What is the InChIKey of 2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is QKAVNALAVDIFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c29-21(16-26-12-6-1-2-7-13-26)27-15-20(23(17-27)10-4-3-5-11-23)22-25-24-18-28(22)14-19-8-9-19/h18-20H,1-17H2.
What are the key properties of 2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone?
2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 399.58 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 146067797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).