[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone

C22H26N6O2 — CID 163882772

IUPAC[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone
SMILESCN1NNc2c(-c3ccc(C(=O)N4CCN(C(=O)C5(N)CC5)CC4)cc3)cccc21
InChIInChI=1S/C22H26N6O2/c1-26-18-4-2-3-17(19(18)24-25-26)15-5-7-16(8-6-15)20(29)27-11-13-28(14-12-27)21(30)22(23)9-10-22/h2-8,24-25H,9-14,23H2,1H3
InChIKeyOIQVLXVHVLGFOF-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.41
Rot. Bonds3

About [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone

[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone (PubChem CID 163882772) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone
PubChem CID163882772
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone
SMILESCN1NNc2c(-c3ccc(C(=O)N4CCN(C(=O)C5(N)CC5)CC4)cc3)cccc21
InChIInChI=1S/C22H26N6O2/c1-26-18-4-2-3-17(19(18)24-25-26)15-5-7-16(8-6-15)20(29)27-11-13-28(14-12-27)21(30)22(23)9-10-22/h2-8,24-25H,9-14,23H2,1H3
InChIKeyOIQVLXVHVLGFOF-UHFFFAOYSA-N
XLogP1.41
TPSA93.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3-dihydroindazol-5-yl)phenyl]methanone
CID 118639669
[4-(2-fluoro-3-hydroxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 139377478
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 119281941
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 119703799
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 119309536
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone;hydrochloride
CID 119710223
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(3-methyl-2,3-dihydro-1H-indazol-4-yl)phenyl]methanone
CID 139452191
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone
CID 139379691
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1H-indol-4-yl)phenyl]methanone
CID 118621539
[4-(2-fluoro-3-methoxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 86272213
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclopropyloxyphenyl)phenyl]methanone
CID 118633877
[4-(3-chloro-2-methoxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621876

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone?
The IUPAC name of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone (CID 163882772) is [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone.
What is the SMILES notation for [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone?
The canonical SMILES for [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone is CN1NNc2c(-c3ccc(C(=O)N4CCN(C(=O)C5(N)CC5)CC4)cc3)cccc21.
What is the InChIKey of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone?
The InChIKey is OIQVLXVHVLGFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-26-18-4-2-3-17(19(18)24-25-26)15-5-7-16(8-6-15)20(29)27-11-13-28(14-12-27)21(30)22(23)9-10-22/h2-8,24-25H,9-14,23H2,1H3.
What are the key properties of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone?
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone has a molecular weight of 406.49 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methyl-2,3-dihydrobenzotriazol-4-yl)phenyl]methanone is sourced from PubChem (CID 163882772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).