(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone

C20H27N5O2 — CID 136513162

IUPAC(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCCN1CCC2CCC(C1)N2C(=O)c1nnn(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C20H27N5O2/c1-4-23-12-11-15-5-6-17(13-23)24(15)20(26)19-14(2)25(22-21-19)16-7-9-18(27-3)10-8-16/h7-10,15,17H,4-6,11-13H2,1-3H3
InChIKeyGQBQQQFUAYSYBC-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.28
Rot. Bonds4

About (3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone

(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 136513162) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID136513162
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCCN1CCC2CCC(C1)N2C(=O)c1nnn(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C20H27N5O2/c1-4-23-12-11-15-5-6-17(13-23)24(15)20(26)19-14(2)25(22-21-19)16-7-9-18(27-3)10-8-16/h7-10,15,17H,4-6,11-13H2,1-3H3
InChIKeyGQBQQQFUAYSYBC-UHFFFAOYSA-N
XLogP2.28
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120819229
[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649270
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120809189
1-(4-methoxyphenyl)-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 119445642
(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
N-(4-aminocyclohexyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119475250
(3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950180
[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
[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119632254
1-(4-methoxyphenyl)-5-methyl-N-(2-piperidin-3-ylethyl)triazole-4-carboxamide
CID 119555823

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of (3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone (CID 136513162) is (3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for (3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for (3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone is CCN1CCC2CCC(C1)N2C(=O)c1nnn(-c2ccc(OC)cc2)c1C.
What is the InChIKey of (3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is GQBQQQFUAYSYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-4-23-12-11-15-5-6-17(13-23)24(15)20(26)19-14(2)25(22-21-19)16-7-9-18(27-3)10-8-16/h7-10,15,17H,4-6,11-13H2,1-3H3.
What are the key properties of (3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 369.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 136513162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).