3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid

C24H28Cl2N2O8 — CID 11295708

IUPAC3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cc(C(=O)O)cc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)C1
InChIInChI=1S/C24H28Cl2N2O8/c1-28-8-16(15-5-14(25)6-18(26)17(15)9-28)11-2-12(4-13(3-11)24(35)36)23(34)27-7-19(30)21(32)22(33)20(31)10-29/h2-6,16,19-22,29-33H,7-10H2,1H3,(H,27,34)(H,35,36)/t16?,19-,20+,21+,22+/m0/s1
InChIKeyQDILTWVQJSRDCV-NFHXIFCJSA-N
MW543.40 g/mol
LogP0.43
Rot. Bonds9

About 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid

3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid (PubChem CID 11295708) has the molecular formula C24H28Cl2N2O8 and a molecular weight of 543.40 g/mol. Its IUPAC name is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid
PubChem CID11295708
Molecular FormulaC24H28Cl2N2O8
Molecular Weight543.40 g/mol
Exact Mass542.12
IUPAC Name3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cc(C(=O)O)cc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)C1
InChIInChI=1S/C24H28Cl2N2O8/c1-28-8-16(15-5-14(25)6-18(26)17(15)9-28)11-2-12(4-13(3-11)24(35)36)23(34)27-7-19(30)21(32)22(33)20(31)10-29/h2-6,16,19-22,29-33H,7-10H2,1H3,(H,27,34)(H,35,36)/t16?,19-,20+,21+,22+/m0/s1
InChIKeyQDILTWVQJSRDCV-NFHXIFCJSA-N
XLogP0.43
TPSA170.79 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.40
LogP ≤ 50.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 11329212
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
CID 142248458
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516
3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid
CID 135244923
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3,4,6-tetrahydroxyhexanamide
CID 142944526
N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide
CID 118011687
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 160793181
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
CID 10215836
1-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
CID 170346514
methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate
CID 91052950
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea
CID 22386870

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid?
The IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid (CID 11295708) is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2cc(C(=O)O)cc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)C1.
What is the InChIKey of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid?
The InChIKey is QDILTWVQJSRDCV-NFHXIFCJSA-N. The full InChI is InChI=1S/C24H28Cl2N2O8/c1-28-8-16(15-5-14(25)6-18(26)17(15)9-28)11-2-12(4-13(3-11)24(35)36)23(34)27-7-19(30)21(32)22(33)20(31)10-29/h2-6,16,19-22,29-33H,7-10H2,1H3,(H,27,34)(H,35,36)/t16?,19-,20+,21+,22+/m0/s1.
What are the key properties of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid?
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid has a molecular weight of 543.40 g/mol, XLogP of 0.43, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 11295708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).