2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide

C17H22N4O — CID 131649352

IUPAC2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide
SMILESCN1Cc2cccn2CC(C(=O)NCCc2ccncc2)C1
InChIInChI=1S/C17H22N4O/c1-20-11-15(12-21-10-2-3-16(21)13-20)17(22)19-9-6-14-4-7-18-8-5-14/h2-5,7-8,10,15H,6,9,11-13H2,1H3,(H,19,22)
InChIKeyMZWASYCIULFPQA-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.30
Rot. Bonds4

About 2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide

2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide (PubChem CID 131649352) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide
PubChem CID131649352
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide
SMILESCN1Cc2cccn2CC(C(=O)NCCc2ccncc2)C1
InChIInChI=1S/C17H22N4O/c1-20-11-15(12-21-10-2-3-16(21)13-20)17(22)19-9-6-14-4-7-18-8-5-14/h2-5,7-8,10,15H,6,9,11-13H2,1H3,(H,19,22)
InChIKeyMZWASYCIULFPQA-UHFFFAOYSA-N
XLogP1.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155850746
1-methyl-N-[4-(2-pyridin-4-ylethylcarbamoyl)cyclohexyl]imidazole-2-carboxamide
CID 169420316
2-benzyl-1-oxo-N-(2-pyridin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 91909173
4-tert-butyl-4-methyl-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
CID 130233505
(3R)-1-cyclopentyl-5-oxo-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 97124433
N-(2-pyridin-4-ylethyl)piperidine-1-carboxamide
CID 113258758
cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 713934
3-methyl-N-(2-pyridin-4-ylethyl)piperidine-1-carboxamide
CID 113258779
(3S)-1-methyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96568235
N-[2-(4-chlorophenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110853463
N-[2-(4-fluorophenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110852538
1-(5-nitrofuran-2-carbonyl)-N-(2-pyridin-4-ylethyl)azetidine-3-carboxamide
CID 90512311

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide?
The IUPAC name of 2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide (CID 131649352) is 2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide?
The canonical SMILES for 2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide is CN1Cc2cccn2CC(C(=O)NCCc2ccncc2)C1.
What is the InChIKey of 2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide?
The InChIKey is MZWASYCIULFPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-20-11-15(12-21-10-2-3-16(21)13-20)17(22)19-9-6-14-4-7-18-8-5-14/h2-5,7-8,10,15H,6,9,11-13H2,1H3,(H,19,22).
What are the key properties of 2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide?
2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide is sourced from PubChem (CID 131649352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).