3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid

C26H26N2O3 — CID 134091293

IUPAC3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)(C)c1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C26H26N2O3/c1-26(2,3)19-12-10-18(11-13-19)23-22(25(30)31)20-8-4-5-9-21(20)24(29)28(23)16-17-7-6-14-27-15-17/h4-15,22-23H,16H2,1-3H3,(H,30,31)
InChIKeyUUUOJCMULPQXDZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.94
Rot. Bonds4

About 3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid

3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 134091293) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID134091293
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)(C)c1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C26H26N2O3/c1-26(2,3)19-12-10-18(11-13-19)23-22(25(30)31)20-8-4-5-9-21(20)24(29)28(23)16-17-7-6-14-27-15-17/h4-15,22-23H,16H2,1-3H3,(H,30,31)
InChIKeyUUUOJCMULPQXDZ-UHFFFAOYSA-N
XLogP4.94
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
2-butyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71271707
2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579660
3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972504
(5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1334822
3-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 126478646
(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 101169186
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813254
2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71553199
(3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 166057897

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 134091293) is 3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid is CC(C)(C)c1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2cccnc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is UUUOJCMULPQXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-26(2,3)19-12-10-18(11-13-19)23-22(25(30)31)20-8-4-5-9-21(20)24(29)28(23)16-17-7-6-14-27-15-17/h4-15,22-23H,16H2,1-3H3,(H,30,31).
What are the key properties of 3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 134091293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).