3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid

C20H21Cl2N3O3 — CID 135244923

IUPAC3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2ccc(NC(=O)NCCC(=O)O)cc2)C1
InChIInChI=1S/C20H21Cl2N3O3/c1-25-10-16(15-8-13(21)9-18(22)17(15)11-25)12-2-4-14(5-3-12)24-20(28)23-7-6-19(26)27/h2-5,8-9,16H,6-7,10-11H2,1H3,(H,26,27)(H2,23,24,28)/t16-/m1/s1
InChIKeyFLKQHZLBNZUHDP-MRXNPFEDSA-N
MW422.31 g/mol
LogP4.17
Rot. Bonds5

About 3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid

3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid (PubChem CID 135244923) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is 3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid
PubChem CID135244923
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2ccc(NC(=O)NCCC(=O)O)cc2)C1
InChIInChI=1S/C20H21Cl2N3O3/c1-25-10-16(15-8-13(21)9-18(22)17(15)11-25)12-2-4-14(5-3-12)24-20(28)23-7-6-19(26)27/h2-5,8-9,16H,6-7,10-11H2,1H3,(H,26,27)(H2,23,24,28)/t16-/m1/s1
InChIKeyFLKQHZLBNZUHDP-MRXNPFEDSA-N
XLogP4.17
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
CID 10215836
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane
CID 158673568
methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate
CID 91052950
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 20806516
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea
CID 22386875
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea
CID 70906028
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
CID 158219395
1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]urea
CID 86699381
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
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylsulfanylurea
CID 87633613

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid (CID 135244923) is 3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2ccc(NC(=O)NCCC(=O)O)cc2)C1.
What is the InChIKey of 3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid?
The InChIKey is FLKQHZLBNZUHDP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-25-10-16(15-8-13(21)9-18(22)17(15)11-25)12-2-4-14(5-3-12)24-20(28)23-7-6-19(26)27/h2-5,8-9,16H,6-7,10-11H2,1H3,(H,26,27)(H2,23,24,28)/t16-/m1/s1.
What are the key properties of 3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid?
3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid has a molecular weight of 422.31 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 135244923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).