[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone

C17H23N5O2 — CID 120809189

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1ccc(-n2nnc(C(=O)N3CCC(C)(CN)C3)c2C)cc1
InChIInChI=1S/C17H23N5O2/c1-12-15(16(23)21-9-8-17(2,10-18)11-21)19-20-22(12)13-4-6-14(24-3)7-5-13/h4-7H,8-11,18H2,1-3H3
InChIKeyHJHIRHJJIMWYJQ-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.40
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 120809189) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID120809189
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1ccc(-n2nnc(C(=O)N3CCC(C)(CN)C3)c2C)cc1
InChIInChI=1S/C17H23N5O2/c1-12-15(16(23)21-9-8-17(2,10-18)11-21)19-20-22(12)13-4-6-14(24-3)7-5-13/h4-7H,8-11,18H2,1-3H3
InChIKeyHJHIRHJJIMWYJQ-UHFFFAOYSA-N
XLogP1.40
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
CID 120809826
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120819229
(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167914169
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119257604
(3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167751344
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 120806079
[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 112820953
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
CID 55902501
[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 86965812
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120808297
(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 136513162

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone (CID 120809189) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone is COc1ccc(-n2nnc(C(=O)N3CCC(C)(CN)C3)c2C)cc1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is HJHIRHJJIMWYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-12-15(16(23)21-9-8-17(2,10-18)11-21)19-20-22(12)13-4-6-14(24-3)7-5-13/h4-7H,8-11,18H2,1-3H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 329.40 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 120809189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).