2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone

C24H27N5O — CID 118359798

IUPAC2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC(CN2CCCc3cc(-c4cn[nH]n4)ccc32)C1
InChIInChI=1S/C24H27N5O/c30-24(13-18-5-2-1-3-6-18)29-12-10-19(17-29)16-28-11-4-7-21-14-20(8-9-23(21)28)22-15-25-27-26-22/h1-3,5-6,8-9,14-15,19H,4,7,10-13,16-17H2,(H,25,26,27)
InChIKeyQPOUJFLGHDRDNA-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.32
Rot. Bonds5

About 2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone

2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 118359798) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID118359798
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC(CN2CCCc3cc(-c4cn[nH]n4)ccc32)C1
InChIInChI=1S/C24H27N5O/c30-24(13-18-5-2-1-3-6-18)29-12-10-19(17-29)16-28-11-4-7-21-14-20(8-9-23(21)28)22-15-25-27-26-22/h1-3,5-6,8-9,14-15,19H,4,7,10-13,16-17H2,(H,25,26,27)
InChIKeyQPOUJFLGHDRDNA-UHFFFAOYSA-N
XLogP3.32
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone (CID 118359798) is 2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCC(CN2CCCc3cc(-c4cn[nH]n4)ccc32)C1.
What is the InChIKey of 2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is QPOUJFLGHDRDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c30-24(13-18-5-2-1-3-6-18)29-12-10-19(17-29)16-28-11-4-7-21-14-20(8-9-23(21)28)22-15-25-27-26-22/h1-3,5-6,8-9,14-15,19H,4,7,10-13,16-17H2,(H,25,26,27).
What are the key properties of 2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone?
2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 401.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[3-[[6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118359798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).