3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one

C19H27N5O — CID 53203453

IUPAC3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCCN(c2nnc3ccccn23)CC1
InChIInChI=1S/C19H27N5O/c25-18(10-9-16-6-1-2-7-16)22-11-5-12-23(15-14-22)19-21-20-17-8-3-4-13-24(17)19/h3-4,8,13,16H,1-2,5-7,9-12,14-15H2
InChIKeyCHOPHRSFWSNOIC-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.74
Rot. Bonds4

About 3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one

3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 53203453) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID53203453
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCCN(c2nnc3ccccn23)CC1
InChIInChI=1S/C19H27N5O/c25-18(10-9-16-6-1-2-7-16)22-11-5-12-23(15-14-22)19-21-20-17-8-3-4-13-24(17)19/h3-4,8,13,16H,1-2,5-7,9-12,14-15H2
InChIKeyCHOPHRSFWSNOIC-UHFFFAOYSA-N
XLogP2.74
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one (CID 53203453) is 3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCC1CCCC1)N1CCCN(c2nnc3ccccn23)CC1.
What is the InChIKey of 3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is CHOPHRSFWSNOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c25-18(10-9-16-6-1-2-7-16)22-11-5-12-23(15-14-22)19-21-20-17-8-3-4-13-24(17)19/h3-4,8,13,16H,1-2,5-7,9-12,14-15H2.
What are the key properties of 3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one?
3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 341.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 53203453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).