N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide

C18H30N6O2 — CID 118757002

IUPACN-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCCC(CC)CN1CCc2nnc(CNC(=O)C3CCC(=O)N3)n2CC1
InChIInChI=1S/C18H30N6O2/c1-3-13(4-2)12-23-8-7-15-21-22-16(24(15)10-9-23)11-19-18(26)14-5-6-17(25)20-14/h13-14H,3-12H2,1-2H3,(H,19,26)(H,20,25)
InChIKeyDSJABJJHADHVDR-UHFFFAOYSA-N
MW362.48 g/mol
LogP0.47
Rot. Bonds7

About N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide

N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 118757002) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID118757002
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC NameN-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCCC(CC)CN1CCc2nnc(CNC(=O)C3CCC(=O)N3)n2CC1
InChIInChI=1S/C18H30N6O2/c1-3-13(4-2)12-23-8-7-15-21-22-16(24(15)10-9-23)11-19-18(26)14-5-6-17(25)20-14/h13-14H,3-12H2,1-2H3,(H,19,26)(H,20,25)
InChIKeyDSJABJJHADHVDR-UHFFFAOYSA-N
XLogP0.47
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Related Compounds

4-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 45813094
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-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56908250
3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134799827
3-(acetamidomethyl)-N-(cyclohexylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134800244
N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopentanecarboxamide
CID 36439482
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
5-oxo-1-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 71897323
(5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
CID 164640172
4,4-difluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 120351156
4,4-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120351277

Frequently Asked Questions

What is the IUPAC name of N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide (CID 118757002) is N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide is CCC(CC)CN1CCc2nnc(CNC(=O)C3CCC(=O)N3)n2CC1.
What is the InChIKey of N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is DSJABJJHADHVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-3-13(4-2)12-23-8-7-15-21-22-16(24(15)10-9-23)11-19-18(26)14-5-6-17(25)20-14/h13-14H,3-12H2,1-2H3,(H,19,26)(H,20,25).
What are the key properties of N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 362.48 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 118757002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).