1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide

C17H27N5O3 — CID 91922703

IUPAC1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(C)C2CCc3nn(C)c(=O)n3CC2)CC1
InChIInChI=1S/C17H27N5O3/c1-12(23)21-9-6-13(7-10-21)16(24)19(2)14-4-5-15-18-20(3)17(25)22(15)11-8-14/h13-14H,4-11H2,1-3H3
InChIKeyIHHJFFCWDXEVPX-UHFFFAOYSA-N
MW349.44 g/mol
LogP0.00
Rot. Bonds2

About 1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide

1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide (PubChem CID 91922703) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide
PubChem CID91922703
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(C)C2CCc3nn(C)c(=O)n3CC2)CC1
InChIInChI=1S/C17H27N5O3/c1-12(23)21-9-6-13(7-10-21)16(24)19(2)14-4-5-15-18-20(3)17(25)22(15)11-8-14/h13-14H,4-11H2,1-3H3
InChIKeyIHHJFFCWDXEVPX-UHFFFAOYSA-N
XLogP0.00
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide (CID 91922703) is 1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(C)C2CCc3nn(C)c(=O)n3CC2)CC1.
What is the InChIKey of 1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide?
The InChIKey is IHHJFFCWDXEVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-12(23)21-9-6-13(7-10-21)16(24)19(2)14-4-5-15-18-20(3)17(25)22(15)11-8-14/h13-14H,4-11H2,1-3H3.
What are the key properties of 1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide?
1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)piperidine-4-carboxamide is sourced from PubChem (CID 91922703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).