1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C19H31N5O — CID 84600198

IUPAC1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(Cc2nnc(C3CC3)n2C2CC2)CC1
InChIInChI=1S/C19H31N5O/c1-19(2,3)18(25)23-10-4-9-22(11-12-23)13-16-20-21-17(14-5-6-14)24(16)15-7-8-15/h14-15H,4-13H2,1-3H3
InChIKeyOLXBMWNGSQCUHW-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.57
Rot. Bonds4

About 1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 84600198) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID84600198
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(Cc2nnc(C3CC3)n2C2CC2)CC1
InChIInChI=1S/C19H31N5O/c1-19(2,3)18(25)23-10-4-9-22(11-12-23)13-16-20-21-17(14-5-6-14)24(16)15-7-8-15/h14-15H,4-13H2,1-3H3
InChIKeyOLXBMWNGSQCUHW-UHFFFAOYSA-N
XLogP2.57
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 72845474
[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 70764406
2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 171335468
4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
CID 70720739
2-amino-1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 72862911
4-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 70768111
4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine
CID 70714688
2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 95875216
1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807392
cyclopentyl-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70786110
[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-cyclopropylmethanone
CID 72907262
cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70750964

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 84600198) is 1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCN(Cc2nnc(C3CC3)n2C2CC2)CC1.
What is the InChIKey of 1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OLXBMWNGSQCUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-19(2,3)18(25)23-10-4-9-22(11-12-23)13-16-20-21-17(14-5-6-14)24(16)15-7-8-15/h14-15H,4-13H2,1-3H3.
What are the key properties of 1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 345.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 84600198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).