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

C21H24Cl3N3O3 — CID 66865307

IUPAC2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride
SMILESCCC(NC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1)C(=O)O.Cl
InChIInChI=1S/C21H23Cl2N3O3.ClH/c1-3-19(20(27)28)25-21(29)24-14-6-4-12(5-7-14)16-10-26(2)11-17-15(16)8-13(22)9-18(17)23;/h4-9,16,19H,3,10-11H2,1-2H3,(H,27,28)(H2,24,25,29);1H
InChIKeyJZYXTQNRTFAVJY-UHFFFAOYSA-N
MW472.80 g/mol
LogP4.98
Rot. Bonds5

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

2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride (PubChem CID 66865307) has the molecular formula C21H24Cl3N3O3 and a molecular weight of 472.80 g/mol. Its IUPAC name is 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride
PubChem CID66865307
Molecular FormulaC21H24Cl3N3O3
Molecular Weight472.80 g/mol
Exact Mass471.09
IUPAC Name2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride
SMILESCCC(NC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1)C(=O)O.Cl
InChIInChI=1S/C21H23Cl2N3O3.ClH/c1-3-19(20(27)28)25-21(29)24-14-6-4-12(5-7-14)16-10-26(2)11-17-15(16)8-13(22)9-18(17)23;/h4-9,16,19H,3,10-11H2,1-2H3,(H,27,28)(H2,24,25,29);1H
InChIKeyJZYXTQNRTFAVJY-UHFFFAOYSA-N
XLogP4.98
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.80
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride?
The IUPAC name of 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride (CID 66865307) is 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride.
What is the SMILES notation for 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride?
The canonical SMILES for 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride is CCC(NC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1)C(=O)O.Cl.
What is the InChIKey of 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride?
The InChIKey is JZYXTQNRTFAVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3.ClH/c1-3-19(20(27)28)25-21(29)24-14-6-4-12(5-7-14)16-10-26(2)11-17-15(16)8-13(22)9-18(17)23;/h4-9,16,19H,3,10-11H2,1-2H3,(H,27,28)(H2,24,25,29);1H.
What are the key properties of 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride?
2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride has a molecular weight of 472.80 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoic acid;hydrochloride is sourced from PubChem (CID 66865307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).