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-1H-pyridine-3-carboxamide

C17H24N6O2 — CID 56722058

IUPACN-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc(=O)[nH]c1)c1nnc2n1CCNCC2
InChIInChI=1S/C17H24N6O2/c1-11(2)9-13(20-17(25)12-3-4-15(24)19-10-12)16-22-21-14-5-6-18-7-8-23(14)16/h3-4,10-11,13,18H,5-9H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyJZNCHBWYEVEFJQ-UHFFFAOYSA-N
MW344.42 g/mol
LogP0.63
Rot. Bonds5

About 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-1H-pyridine-3-carboxamide

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-1H-pyridine-3-carboxamide (PubChem CID 56722058) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 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-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID56722058
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC NameN-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc(=O)[nH]c1)c1nnc2n1CCNCC2
InChIInChI=1S/C17H24N6O2/c1-11(2)9-13(20-17(25)12-3-4-15(24)19-10-12)16-22-21-14-5-6-18-7-8-23(14)16/h3-4,10-11,13,18H,5-9H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyJZNCHBWYEVEFJQ-UHFFFAOYSA-N
XLogP0.63
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-1H-pyridine-3-carboxamide?
The IUPAC name of 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-1H-pyridine-3-carboxamide (CID 56722058) is 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-1H-pyridine-3-carboxamide.
What is the SMILES notation for 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-1H-pyridine-3-carboxamide?
The canonical SMILES for 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-1H-pyridine-3-carboxamide is CC(C)CC(NC(=O)c1ccc(=O)[nH]c1)c1nnc2n1CCNCC2.
What is the InChIKey of 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-1H-pyridine-3-carboxamide?
The InChIKey is JZNCHBWYEVEFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-11(2)9-13(20-17(25)12-3-4-15(24)19-10-12)16-22-21-14-5-6-18-7-8-23(14)16/h3-4,10-11,13,18H,5-9H2,1-2H3,(H,19,24)(H,20,25).
What are the key properties of 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-1H-pyridine-3-carboxamide?
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-1H-pyridine-3-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-1H-pyridine-3-carboxamide is sourced from PubChem (CID 56722058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).