(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone

C16H25N5O2 — CID 162628454

IUPAC(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone
SMILESCOC1(C(=O)N2CCc3nc(C4CC4)nn3CC2)CCNCC1
InChIInChI=1S/C16H25N5O2/c1-23-16(5-7-17-8-6-16)15(22)20-9-4-13-18-14(12-2-3-12)19-21(13)11-10-20/h12,17H,2-11H2,1H3
InChIKeyYUBMKKSCOCAFKT-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.31
Rot. Bonds3

About (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone

(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone (PubChem CID 162628454) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone.

Molecular Properties

Compound Name(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone
PubChem CID162628454
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone
SMILESCOC1(C(=O)N2CCc3nc(C4CC4)nn3CC2)CCNCC1
InChIInChI=1S/C16H25N5O2/c1-23-16(5-7-17-8-6-16)15(22)20-9-4-13-18-14(12-2-3-12)19-21(13)11-10-20/h12,17H,2-11H2,1H3
InChIKeyYUBMKKSCOCAFKT-UHFFFAOYSA-N
XLogP0.31
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone?
The IUPAC name of (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone (CID 162628454) is (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone.
What is the SMILES notation for (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone?
The canonical SMILES for (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone is COC1(C(=O)N2CCc3nc(C4CC4)nn3CC2)CCNCC1.
What is the InChIKey of (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone?
The InChIKey is YUBMKKSCOCAFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-23-16(5-7-17-8-6-16)15(22)20-9-4-13-18-14(12-2-3-12)19-21(13)11-10-20/h12,17H,2-11H2,1H3.
What are the key properties of (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone?
(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone has a molecular weight of 319.41 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(4-methoxypiperidin-4-yl)methanone is sourced from PubChem (CID 162628454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).