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

C19H19Cl2N3O3 — CID 58906485

IUPAC2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)NCC(=O)O)C1
InChIInChI=1S/C19H19Cl2N3O3/c1-24-9-14(13-6-11(20)7-16(21)15(13)10-24)12-4-2-3-5-17(12)23-19(27)22-8-18(25)26/h2-7,14H,8-10H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyXFRSRAQTGPVBMQ-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.78
Rot. Bonds4

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

2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid (PubChem CID 58906485) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is 2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid
PubChem CID58906485
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)NCC(=O)O)C1
InChIInChI=1S/C19H19Cl2N3O3/c1-24-9-14(13-6-11(20)7-16(21)15(13)10-24)12-4-2-3-5-17(12)23-19(27)22-8-18(25)26/h2-7,14H,8-10H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyXFRSRAQTGPVBMQ-UHFFFAOYSA-N
XLogP3.78
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid?
The IUPAC name of 2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid (CID 58906485) is 2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid.
What is the SMILES notation for 2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid?
The canonical SMILES for 2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)NCC(=O)O)C1.
What is the InChIKey of 2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid?
The InChIKey is XFRSRAQTGPVBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c1-24-9-14(13-6-11(20)7-16(21)15(13)10-24)12-4-2-3-5-17(12)23-19(27)22-8-18(25)26/h2-7,14H,8-10H2,1H3,(H,25,26)(H2,22,23,27).
What are the key properties of 2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid?
2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid has a molecular weight of 408.29 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid is sourced from PubChem (CID 58906485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).