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

C17H27N5O2 — CID 162632236

IUPACethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCc3nc(C4CC4)nn3CC2)CC1
InChIInChI=1S/C17H27N5O2/c1-2-24-17(23)21-8-5-14(6-9-21)20-10-7-15-18-16(13-3-4-13)19-22(15)12-11-20/h13-14H,2-12H2,1H3
InChIKeyZQIWXGUYIBXUHB-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.63
Rot. Bonds3

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

ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate (PubChem CID 162632236) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
PubChem CID162632236
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Nameethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCc3nc(C4CC4)nn3CC2)CC1
InChIInChI=1S/C17H27N5O2/c1-2-24-17(23)21-8-5-14(6-9-21)20-10-7-15-18-16(13-3-4-13)19-22(15)12-11-20/h13-14H,2-12H2,1H3
InChIKeyZQIWXGUYIBXUHB-UHFFFAOYSA-N
XLogP1.63
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate (CID 162632236) is ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCc3nc(C4CC4)nn3CC2)CC1.
What is the InChIKey of ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate?
The InChIKey is ZQIWXGUYIBXUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-2-24-17(23)21-8-5-14(6-9-21)20-10-7-15-18-16(13-3-4-13)19-22(15)12-11-20/h13-14H,2-12H2,1H3.
What are the key properties of ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate?
ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate has a molecular weight of 333.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 162632236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).