[3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone

C19H25N5O2 — CID 131694574

IUPAC[3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone
SMILESCC1Cc2nnc(COCC3CCC3)n2CCN1C(=O)c1ccncc1
InChIInChI=1S/C19H25N5O2/c1-14-11-17-21-22-18(13-26-12-15-3-2-4-15)24(17)10-9-23(14)19(25)16-5-7-20-8-6-16/h5-8,14-15H,2-4,9-13H2,1H3
InChIKeyYZDSHXUSKYUXPU-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.08
Rot. Bonds5

About [3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone

[3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone (PubChem CID 131694574) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is [3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone
PubChem CID131694574
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name[3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone
SMILESCC1Cc2nnc(COCC3CCC3)n2CCN1C(=O)c1ccncc1
InChIInChI=1S/C19H25N5O2/c1-14-11-17-21-22-18(13-26-12-15-3-2-4-15)24(17)10-9-23(14)19(25)16-5-7-20-8-6-16/h5-8,14-15H,2-4,9-13H2,1H3
InChIKeyYZDSHXUSKYUXPU-UHFFFAOYSA-N
XLogP2.08
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

3-(cyclobutylmethoxymethyl)-8-methyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 131695049
1-[1-(pyridine-4-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541349
(2-ethylpyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 84514744
[3-(cyclopropylmethoxymethyl)-8-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-pyridazin-4-ylmethanone
CID 118741079
2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 131694735
2-methyl-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106742262
(2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone
CID 82242079
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
[2-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 63249644
[4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 129239353
[(8S)-8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridin-4-ylmethanone
CID 124813600
3-(cyclohexylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one
CID 128862754

Frequently Asked Questions

What is the IUPAC name of [3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone?
The IUPAC name of [3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone (CID 131694574) is [3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone is CC1Cc2nnc(COCC3CCC3)n2CCN1C(=O)c1ccncc1.
What is the InChIKey of [3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone?
The InChIKey is YZDSHXUSKYUXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-14-11-17-21-22-18(13-26-12-15-3-2-4-15)24(17)10-9-23(14)19(25)16-5-7-20-8-6-16/h5-8,14-15H,2-4,9-13H2,1H3.
What are the key properties of [3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone?
[3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone has a molecular weight of 355.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 131694574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).