2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

C34H30Cl2N2O4 — CID 166561671

IUPAC2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1CCc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)CN(CC(=O)O)CC6)c4Cl)c3Cl)cc2C1
InChIInChI=1S/C34H30Cl2N2O4/c35-33-27(23-9-7-21-11-13-37(19-31(39)40)17-25(21)15-23)3-1-5-29(33)30-6-2-4-28(34(30)36)24-10-8-22-12-14-38(20-32(41)42)18-26(22)16-24/h1-10,15-16H,11-14,17-20H2,(H,39,40)(H,41,42)
InChIKeyYGWUOFYXEOAOSM-UHFFFAOYSA-N
MW601.53 g/mol
LogP6.88
Rot. Bonds7

About 2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (PubChem CID 166561671) has the molecular formula C34H30Cl2N2O4 and a molecular weight of 601.53 g/mol. Its IUPAC name is 2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
PubChem CID166561671
Molecular FormulaC34H30Cl2N2O4
Molecular Weight601.53 g/mol
Exact Mass600.16
IUPAC Name2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1CCc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)CN(CC(=O)O)CC6)c4Cl)c3Cl)cc2C1
InChIInChI=1S/C34H30Cl2N2O4/c35-33-27(23-9-7-21-11-13-37(19-31(39)40)17-25(21)15-23)3-1-5-29(33)30-6-2-4-28(34(30)36)24-10-8-22-12-14-38(20-32(41)42)18-26(22)16-24/h1-10,15-16H,11-14,17-20H2,(H,39,40)(H,41,42)
InChIKeyYGWUOFYXEOAOSM-UHFFFAOYSA-N
XLogP6.88
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.53
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid with MolForge

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Related Compounds

(3S)-4-[5-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-1,3-dihydroisoindol-5-yl]phenyl]phenyl]-1,3-dihydroisoindol-2-yl]-3-hydroxybutanoic acid
CID 170203499
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279794
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279778
(3S)-4-[6-[2-chloro-3-[2-chloro-3-[2-[(2S)-2-hydroxy-4-oxopentyl]-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxybutanoic acid
CID 170203525
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
CID 54461030
2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride
CID 66877716
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
(3S)-4-[6-[3-[3-[7-[(2S)-3-carboxy-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-hydroxybutanoic acid
CID 166561687
2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279784
2-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid
CID 56751638
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 60585254

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (CID 166561671) is 2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is O=C(O)CN1CCc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)CN(CC(=O)O)CC6)c4Cl)c3Cl)cc2C1.
What is the InChIKey of 2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The InChIKey is YGWUOFYXEOAOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N2O4/c35-33-27(23-9-7-21-11-13-37(19-31(39)40)17-25(21)15-23)3-1-5-29(33)30-6-2-4-28(34(30)36)24-10-8-22-12-14-38(20-32(41)42)18-26(22)16-24/h1-10,15-16H,11-14,17-20H2,(H,39,40)(H,41,42).
What are the key properties of 2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid has a molecular weight of 601.53 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 166561671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).