1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

C17H27N5O — CID 110263069

IUPAC1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nnc(C3CCCCN3CC3CC3)n2CC1
InChIInChI=1S/C17H27N5O/c1-13(23)20-9-7-16-18-19-17(22(16)11-10-20)15-4-2-3-8-21(15)12-14-5-6-14/h14-15H,2-12H2,1H3
InChIKeyQFSQJTASPGNCPK-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.62
Rot. Bonds3

About 1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (PubChem CID 110263069) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
PubChem CID110263069
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nnc(C3CCCCN3CC3CC3)n2CC1
InChIInChI=1S/C17H27N5O/c1-13(23)20-9-7-16-18-19-17(22(16)11-10-20)15-4-2-3-8-21(15)12-14-5-6-14/h14-15H,2-12H2,1H3
InChIKeyQFSQJTASPGNCPK-UHFFFAOYSA-N
XLogP1.62
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The IUPAC name of 1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (CID 110263069) is 1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.
What is the SMILES notation for 1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is CC(=O)N1CCc2nnc(C3CCCCN3CC3CC3)n2CC1.
What is the InChIKey of 1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is QFSQJTASPGNCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-13(23)20-9-7-16-18-19-17(22(16)11-10-20)15-4-2-3-8-21(15)12-14-5-6-14/h14-15H,2-12H2,1H3.
What are the key properties of 1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 317.44 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 110263069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).