1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid

C29H31NO4 — CID 11213262

IUPAC1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid
SMILESCOc1cc(C(=O)N2CCc3ccccc3C2(Cc2ccccc2)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C29H31NO4/c1-28(2,3)24-15-14-22(18-25(24)34-4)26(31)30-17-16-21-12-8-9-13-23(21)29(30,27(32)33)19-20-10-6-5-7-11-20/h5-15,18H,16-17,19H2,1-4H3,(H,32,33)
InChIKeyJSZSKFCWVACLQD-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.21
Rot. Bonds5

About 1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid

1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid (PubChem CID 11213262) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid
PubChem CID11213262
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid
SMILESCOc1cc(C(=O)N2CCc3ccccc3C2(Cc2ccccc2)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C29H31NO4/c1-28(2,3)24-15-14-22(18-25(24)34-4)26(31)30-17-16-21-12-8-9-13-23(21)29(30,27(32)33)19-20-10-6-5-7-11-20/h5-15,18H,16-17,19H2,1-4H3,(H,32,33)
InChIKeyJSZSKFCWVACLQD-UHFFFAOYSA-N
XLogP5.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3H-isoindole-1-carboxylic acid
CID 11362754
methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate
CID 143091664
2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid
CID 11385560
dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate
CID 142960066
1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid
CID 11408162
2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile
CID 2752383
1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid
CID 11283331
(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10414829
[(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
CID 69143263
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid
CID 69144917
[(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
CID 69143242
2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 90908881

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid?
The IUPAC name of 1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid (CID 11213262) is 1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid is COc1cc(C(=O)N2CCc3ccccc3C2(Cc2ccccc2)C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of 1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid?
The InChIKey is JSZSKFCWVACLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-28(2,3)24-15-14-22(18-25(24)34-4)26(31)30-17-16-21-12-8-9-13-23(21)29(30,27(32)33)19-20-10-6-5-7-11-20/h5-15,18H,16-17,19H2,1-4H3,(H,32,33).
What are the key properties of 1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid?
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid has a molecular weight of 457.57 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 11213262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).