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

C21H21Cl2N3O5 — CID 67457709

IUPAC(2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)C1
InChIInChI=1S/C21H21Cl2N3O5/c1-26-9-15(14-6-12(22)7-17(23)16(14)10-26)11-2-4-13(5-3-11)24-21(31)25-18(20(29)30)8-19(27)28/h2-7,15,18H,8-10H2,1H3,(H,27,28)(H,29,30)(H2,24,25,31)/t15?,18-/m0/s1
InChIKeyRIQHPQIBFQNPOX-PKHIMPSTSA-N
MW466.32 g/mol
LogP3.62
Rot. Bonds6

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

(2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid (PubChem CID 67457709) has the molecular formula C21H21Cl2N3O5 and a molecular weight of 466.32 g/mol. Its IUPAC name is (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid
PubChem CID67457709
Molecular FormulaC21H21Cl2N3O5
Molecular Weight466.32 g/mol
Exact Mass465.09
IUPAC Name(2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)C1
InChIInChI=1S/C21H21Cl2N3O5/c1-26-9-15(14-6-12(22)7-17(23)16(14)10-26)11-2-4-13(5-3-11)24-21(31)25-18(20(29)30)8-19(27)28/h2-7,15,18H,8-10H2,1H3,(H,27,28)(H,29,30)(H2,24,25,31)/t15?,18-/m0/s1
InChIKeyRIQHPQIBFQNPOX-PKHIMPSTSA-N
XLogP3.62
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid (CID 67457709) is (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)C1.
What is the InChIKey of (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid?
The InChIKey is RIQHPQIBFQNPOX-PKHIMPSTSA-N. The full InChI is InChI=1S/C21H21Cl2N3O5/c1-26-9-15(14-6-12(22)7-17(23)16(14)10-26)11-2-4-13(5-3-11)24-21(31)25-18(20(29)30)8-19(27)28/h2-7,15,18H,8-10H2,1H3,(H,27,28)(H,29,30)(H2,24,25,31)/t15?,18-/m0/s1.
What are the key properties of (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid?
(2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid has a molecular weight of 466.32 g/mol, XLogP of 3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanedioic acid is sourced from PubChem (CID 67457709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).