[6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C21H37N3O — CID 126464026

IUPAC[6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CC23CCN(CC2CCCCC2)CC3)CC1
InChIInChI=1S/C21H37N3O/c1-22-10-5-11-24(15-14-22)20(25)19-16-21(19)8-12-23(13-9-21)17-18-6-3-2-4-7-18/h18-19H,2-17H2,1H3
InChIKeyBDBOKAOZSGUVKK-UHFFFAOYSA-N
MW347.55 g/mol
LogP2.83
Rot. Bonds3

About [6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 126464026) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is [6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID126464026
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC Name[6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CC23CCN(CC2CCCCC2)CC3)CC1
InChIInChI=1S/C21H37N3O/c1-22-10-5-11-24(15-14-22)20(25)19-16-21(19)8-12-23(13-9-21)17-18-6-3-2-4-7-18/h18-19H,2-17H2,1H3
InChIKeyBDBOKAOZSGUVKK-UHFFFAOYSA-N
XLogP2.83
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 126464026) is [6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)C2CC23CCN(CC2CCCCC2)CC3)CC1.
What is the InChIKey of [6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is BDBOKAOZSGUVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O/c1-22-10-5-11-24(15-14-22)20(25)19-16-21(19)8-12-23(13-9-21)17-18-6-3-2-4-7-18/h18-19H,2-17H2,1H3.
What are the key properties of [6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 347.55 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 126464026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).