1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one

C18H24N4O4 — CID 121150879

IUPAC1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)c(OC)c1OC
InChIInChI=1S/C18H24N4O4/c1-24-15-6-4-13(17(25-2)18(15)26-3)5-7-16(23)21-10-8-14(12-21)22-11-9-19-20-22/h4,6,9,11,14H,5,7-8,10,12H2,1-3H3
InChIKeyMBOGHOWRZVDAPP-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.71
Rot. Bonds7

About 1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one

1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one (PubChem CID 121150879) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
PubChem CID121150879
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)c(OC)c1OC
InChIInChI=1S/C18H24N4O4/c1-24-15-6-4-13(17(25-2)18(15)26-3)5-7-16(23)21-10-8-14(12-21)22-11-9-19-20-22/h4,6,9,11,14H,5,7-8,10,12H2,1-3H3
InChIKeyMBOGHOWRZVDAPP-UHFFFAOYSA-N
XLogP1.71
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 119639328
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 119542324
methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982334
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
(5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877296
3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 121154758
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one
CID 121151241
3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 121154754
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99987917
3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178581
2-(2-chloro-6-methoxyphenyl)-1-[4-(triazol-1-yl)piperidin-1-yl]ethanone
CID 86793603
2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877292

Frequently Asked Questions

What is the IUPAC name of 1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one (CID 121150879) is 1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)c(OC)c1OC.
What is the InChIKey of 1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The InChIKey is MBOGHOWRZVDAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-24-15-6-4-13(17(25-2)18(15)26-3)5-7-16(23)21-10-8-14(12-21)22-11-9-19-20-22/h4,6,9,11,14H,5,7-8,10,12H2,1-3H3.
What are the key properties of 1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one has a molecular weight of 360.41 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 121150879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).