(3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid

C22H23NO5 — CID 94217898

IUPAC(3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H23NO5/c1-27-15-10-8-14(9-11-15)20-19(22(25)26)17-6-2-3-7-18(17)21(24)23(20)13-16-5-4-12-28-16/h2-3,6-11,16,19-20H,4-5,12-13H2,1H3,(H,25,26)/t16-,19-,20+/m0/s1
InChIKeyUWPIMIGBVITTHM-FFZOFVMBSA-N
MW381.43 g/mol
LogP3.24
Rot. Bonds5

About (3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 94217898) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID94217898
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H23NO5/c1-27-15-10-8-14(9-11-15)20-19(22(25)26)17-6-2-3-7-18(17)21(24)23(20)13-16-5-4-12-28-16/h2-3,6-11,16,19-20H,4-5,12-13H2,1H3,(H,25,26)/t16-,19-,20+/m0/s1
InChIKeyUWPIMIGBVITTHM-FFZOFVMBSA-N
XLogP3.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94217897
(2R)-2-(4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038616
(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7023237
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
(3R)-3-methoxy-2-[[(2S)-oxolan-2-yl]methyl]-3H-isoindol-1-one
CID 41121461
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020505
N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67367559
2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 53214393
(3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 21307933
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 2940294

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid (CID 94217898) is (3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2C[C@@H]2CCCO2)cc1.
What is the InChIKey of (3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is UWPIMIGBVITTHM-FFZOFVMBSA-N. The full InChI is InChI=1S/C22H23NO5/c1-27-15-10-8-14(9-11-15)20-19(22(25)26)17-6-2-3-7-18(17)21(24)23(20)13-16-5-4-12-28-16/h2-3,6-11,16,19-20H,4-5,12-13H2,1H3,(H,25,26)/t16-,19-,20+/m0/s1.
What are the key properties of (3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 94217898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).