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

C20H33N5O — CID 92624089

IUPAC1-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nnc(C3CCN(CC4CCCCC4)CC3)n2CC1
InChIInChI=1S/C20H33N5O/c1-16(26)24-12-9-19-21-22-20(25(19)14-13-24)18-7-10-23(11-8-18)15-17-5-3-2-4-6-17/h17-18H,2-15H2,1H3
InChIKeyDTGYESYOFISOLD-UHFFFAOYSA-N
MW359.52 g/mol
LogP2.44
Rot. Bonds3

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

1-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (PubChem CID 92624089) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-[3-[1-(cyclohexylmethyl)piperidin-4-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-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
PubChem CID92624089
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name1-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nnc(C3CCN(CC4CCCCC4)CC3)n2CC1
InChIInChI=1S/C20H33N5O/c1-16(26)24-12-9-19-21-22-20(25(19)14-13-24)18-7-10-23(11-8-18)15-17-5-3-2-4-6-17/h17-18H,2-15H2,1H3
InChIKeyDTGYESYOFISOLD-UHFFFAOYSA-N
XLogP2.44
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(cyclohexylmethyl)piperidin-4-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-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (CID 92624089) is 1-[3-[1-(cyclohexylmethyl)piperidin-4-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-(cyclohexylmethyl)piperidin-4-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-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is CC(=O)N1CCc2nnc(C3CCN(CC4CCCCC4)CC3)n2CC1.
What is the InChIKey of 1-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is DTGYESYOFISOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-16(26)24-12-9-19-21-22-20(25(19)14-13-24)18-7-10-23(11-8-18)15-17-5-3-2-4-6-17/h17-18H,2-15H2,1H3.
What are the key properties of 1-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
1-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 359.52 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 92624089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).