1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C21H36N6O — CID 119071991

IUPAC1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(CC(=O)N2CCCCCC2)C1
InChIInChI=1S/C21H36N6O/c1-24-19(16-25-10-6-7-11-25)22-23-21(24)18-9-8-12-26(15-18)17-20(28)27-13-4-2-3-5-14-27/h18H,2-17H2,1H3
InChIKeyINOBVDUSWPBMPD-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.99
Rot. Bonds5

About 1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 119071991) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID119071991
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(CC(=O)N2CCCCCC2)C1
InChIInChI=1S/C21H36N6O/c1-24-19(16-25-10-6-7-11-25)22-23-21(24)18-9-8-12-26(15-18)17-20(28)27-13-4-2-3-5-14-27/h18H,2-17H2,1H3
InChIKeyINOBVDUSWPBMPD-UHFFFAOYSA-N
XLogP1.99
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 119071991) is 1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is Cn1c(CN2CCCC2)nnc1C1CCCN(CC(=O)N2CCCCCC2)C1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is INOBVDUSWPBMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-24-19(16-25-10-6-7-11-25)22-23-21(24)18-9-8-12-26(15-18)17-20(28)27-13-4-2-3-5-14-27/h18H,2-17H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 388.56 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 119071991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).