(2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid

C29H31NO8 — CID 58904502

IUPAC(2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid
SMILESCOc1cc(OC)cc(O[C@H](C(=O)O)[C@]2(c3ccccc3)c3cc(OC)c(OC)cc3CCN2C(C)=O)c1
InChIInChI=1S/C29H31NO8/c1-18(31)30-12-11-19-13-25(36-4)26(37-5)17-24(19)29(30,20-9-7-6-8-10-20)27(28(32)33)38-23-15-21(34-2)14-22(16-23)35-3/h6-10,13-17,27H,11-12H2,1-5H3,(H,32,33)/t27-,29+/m1/s1
InChIKeyOJUDVSPIFWKAEG-PXJZQJOASA-N
MW521.57 g/mol
LogP3.90
Rot. Bonds9

About (2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid

(2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid (PubChem CID 58904502) has the molecular formula C29H31NO8 and a molecular weight of 521.57 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid
PubChem CID58904502
Molecular FormulaC29H31NO8
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name(2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid
SMILESCOc1cc(OC)cc(O[C@H](C(=O)O)[C@]2(c3ccccc3)c3cc(OC)c(OC)cc3CCN2C(C)=O)c1
InChIInChI=1S/C29H31NO8/c1-18(31)30-12-11-19-13-25(36-4)26(37-5)17-24(19)29(30,20-9-7-6-8-10-20)27(28(32)33)38-23-15-21(34-2)14-22(16-23)35-3/h6-10,13-17,27H,11-12H2,1-5H3,(H,32,33)/t27-,29+/m1/s1
InChIKeyOJUDVSPIFWKAEG-PXJZQJOASA-N
XLogP3.90
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-acetyl-7-chloro-1-[(3,5-dimethoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-5-yl]-2-(3,5-dimethoxyphenoxy)acetic acid
CID 69416457
2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde
CID 102421500
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid
CID 97188502
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 63028126
2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile
CID 2752383
2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid
CID 119134924
4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735
bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate
CID 67930192

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid?
The IUPAC name of (2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid (CID 58904502) is (2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid?
The canonical SMILES for (2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid is COc1cc(OC)cc(O[C@H](C(=O)O)[C@]2(c3ccccc3)c3cc(OC)c(OC)cc3CCN2C(C)=O)c1.
What is the InChIKey of (2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid?
The InChIKey is OJUDVSPIFWKAEG-PXJZQJOASA-N. The full InChI is InChI=1S/C29H31NO8/c1-18(31)30-12-11-19-13-25(36-4)26(37-5)17-24(19)29(30,20-9-7-6-8-10-20)27(28(32)33)38-23-15-21(34-2)14-22(16-23)35-3/h6-10,13-17,27H,11-12H2,1-5H3,(H,32,33)/t27-,29+/m1/s1.
What are the key properties of (2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid?
(2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid has a molecular weight of 521.57 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid is sourced from PubChem (CID 58904502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).