(3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid

C26H25NO4 — CID 44591627

IUPAC(3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H25NO4/c1-2-16-27-24(23(26(29)30)21-10-6-7-11-22(21)25(27)28)19-12-14-20(15-13-19)31-17-18-8-4-3-5-9-18/h3-15,23-24H,2,16-17H2,1H3,(H,29,30)/t23-,24+/m1/s1
InChIKeyNBHOQESCXBCMJH-RPWUZVMVSA-N
MW415.49 g/mol
LogP5.04
Rot. Bonds7

About (3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591627) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591627
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name(3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H25NO4/c1-2-16-27-24(23(26(29)30)21-10-6-7-11-22(21)25(27)28)19-12-14-20(15-13-19)31-17-18-8-4-3-5-9-18/h3-15,23-24H,2,16-17H2,1H3,(H,29,30)/t23-,24+/m1/s1
InChIKeyNBHOQESCXBCMJH-RPWUZVMVSA-N
XLogP5.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591627) is (3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is NBHOQESCXBCMJH-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H25NO4/c1-2-16-27-24(23(26(29)30)21-10-6-7-11-22(21)25(27)28)19-12-14-20(15-13-19)31-17-18-8-4-3-5-9-18/h3-15,23-24H,2,16-17H2,1H3,(H,29,30)/t23-,24+/m1/s1.
What are the key properties of (3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-oxo-3-(4-phenylmethoxyphenyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).