ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate

C20H34N6O3 — CID 45181679

IUPACethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCc3nnc(CNC(=O)C(C)CC)n3CC2)CC1
InChIInChI=1S/C20H34N6O3/c1-4-15(3)19(27)21-14-18-23-22-17-8-11-24(12-13-26(17)18)16-6-9-25(10-7-16)20(28)29-5-2/h15-16H,4-14H2,1-3H3,(H,21,27)
InChIKeyQNCABRQCJSKEGC-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.42
Rot. Bonds6

About ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate

ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate (PubChem CID 45181679) has the molecular formula C20H34N6O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate
PubChem CID45181679
Molecular FormulaC20H34N6O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Nameethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCc3nnc(CNC(=O)C(C)CC)n3CC2)CC1
InChIInChI=1S/C20H34N6O3/c1-4-15(3)19(27)21-14-18-23-22-17-8-11-24(12-13-26(17)18)16-6-9-25(10-7-16)20(28)29-5-2/h15-16H,4-14H2,1-3H3,(H,21,27)
InChIKeyQNCABRQCJSKEGC-UHFFFAOYSA-N
XLogP1.42
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
CID 71897664
N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
CID 56702284
N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-morpholinoacetamide
CID 91922588
6-oxo-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-3-carboxamide
CID 53521607
ethyl 4-(3-{2-[(cyclohexylcarbonyl)amino]ethyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-1-piperidinecarboxylate
CID 26339587
N-{2-[7-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide
CID 26351179
N-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 42163135
Ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
CID 42239719
1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea
CID 42951620
N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide
CID 45165811
N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
CID 45167004
1-methyl-N-(1-{7-[(2E)-2-methyl-2-buten-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-piperidinecarboxamide
CID 45172462

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate (CID 45181679) is ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCc3nnc(CNC(=O)C(C)CC)n3CC2)CC1.
What is the InChIKey of ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate?
The InChIKey is QNCABRQCJSKEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O3/c1-4-15(3)19(27)21-14-18-23-22-17-8-11-24(12-13-26(17)18)16-6-9-25(10-7-16)20(28)29-5-2/h15-16H,4-14H2,1-3H3,(H,21,27).
What are the key properties of ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate?
ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2-methylbutanoylamino)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45181679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).