(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

C41H44Cl2N2O5 — CID 170203525

IUPAC(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
SMILESCC(=O)C[C@H](O)CN1CCc2cc(-c3cccc(-c4cccc(-c5cc6c(cc5C)CN(C[C@@H](O)CC(=O)O)CC6)c4Cl)c3Cl)c(C)cc2C1
InChIInChI=1S/C41H44Cl2N2O5/c1-24-14-29-20-44(22-31(47)16-26(3)46)12-10-27(29)17-37(24)35-8-4-6-33(40(35)42)34-7-5-9-36(41(34)43)38-18-28-11-13-45(21-30(28)15-25(38)2)23-32(48)19-39(49)50/h4-9,14-15,17-18,31-32,47-48H,10-13,16,19-23H2,1-3H3,(H,49,50)/t31-,32-/m0/s1
InChIKeyJWFVKAWJKWEMSQ-ACHIHNKUSA-N
MW715.72 g/mol
LogP7.50
Rot. Bonds11

About (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

(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 (PubChem CID 170203525) has the molecular formula C41H44Cl2N2O5 and a molecular weight of 715.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170203525
Molecular FormulaC41H44Cl2N2O5
Molecular Weight715.72 g/mol
Exact Mass714.26
IUPAC Name(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
SMILESCC(=O)C[C@H](O)CN1CCc2cc(-c3cccc(-c4cccc(-c5cc6c(cc5C)CN(C[C@@H](O)CC(=O)O)CC6)c4Cl)c3Cl)c(C)cc2C1
InChIInChI=1S/C41H44Cl2N2O5/c1-24-14-29-20-44(22-31(47)16-26(3)46)12-10-27(29)17-37(24)35-8-4-6-33(40(35)42)34-7-5-9-36(41(34)43)38-18-28-11-13-45(21-30(28)15-25(38)2)23-32(48)19-39(49)50/h4-9,14-15,17-18,31-32,47-48H,10-13,16,19-23H2,1-3H3,(H,49,50)/t31-,32-/m0/s1
InChIKeyJWFVKAWJKWEMSQ-ACHIHNKUSA-N
XLogP7.50
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.72
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

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
(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-[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
N-[(2S)-1-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]acetamide
CID 138651704
ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate
CID 170203530
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
1-(4-chloro-3-methylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;hydrochloride
CID 2944905
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 82582338
2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3,4-dihydro-1H-isoquinolin-7-ol
CID 97235190
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
3-hydroxy-4-(4-oxo-2,3-dihydroquinolin-1-yl)butanoic acid
CID 82770508

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C[C@H](O)CN1CCc2cc(-c3cccc(-c4cccc(-c5cc6c(cc5C)CN(C[C@@H](O)CC(=O)O)CC6)c4Cl)c3Cl)c(C)cc2C1.
What is the InChIKey of (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?
The InChIKey is JWFVKAWJKWEMSQ-ACHIHNKUSA-N. The full InChI is InChI=1S/C41H44Cl2N2O5/c1-24-14-29-20-44(22-31(47)16-26(3)46)12-10-27(29)17-37(24)35-8-4-6-33(40(35)42)34-7-5-9-36(41(34)43)38-18-28-11-13-45(21-30(28)15-25(38)2)23-32(48)19-39(49)50/h4-9,14-15,17-18,31-32,47-48H,10-13,16,19-23H2,1-3H3,(H,49,50)/t31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 715.72 g/mol, XLogP of 7.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170203525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).