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

C18H20Cl2N3O4P — CID 67457888

IUPAC[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NCP(=O)(O)O)cc2)C1
InChIInChI=1S/C18H20Cl2N3O4P/c1-23-8-15(14-6-12(19)7-17(20)16(14)9-23)11-2-4-13(5-3-11)22-18(24)21-10-28(25,26)27/h2-7,15H,8-10H2,1H3,(H2,21,22,24)(H2,25,26,27)
InChIKeyHOUHDYXFASSFMI-UHFFFAOYSA-N
MW444.26 g/mol
LogP3.83
Rot. Bonds4

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

[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid (PubChem CID 67457888) has the molecular formula C18H20Cl2N3O4P and a molecular weight of 444.26 g/mol. Its IUPAC name is [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid.

Molecular Properties

Compound Name[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid
PubChem CID67457888
Molecular FormulaC18H20Cl2N3O4P
Molecular Weight444.26 g/mol
Exact Mass443.06
IUPAC Name[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NCP(=O)(O)O)cc2)C1
InChIInChI=1S/C18H20Cl2N3O4P/c1-23-8-15(14-6-12(19)7-17(20)16(14)9-23)11-2-4-13(5-3-11)22-18(24)21-10-28(25,26)27/h2-7,15H,8-10H2,1H3,(H2,21,22,24)(H2,25,26,27)
InChIKeyHOUHDYXFASSFMI-UHFFFAOYSA-N
XLogP3.83
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid?
The IUPAC name of [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid (CID 67457888) is [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid.
What is the SMILES notation for [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid?
The canonical SMILES for [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NCP(=O)(O)O)cc2)C1.
What is the InChIKey of [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid?
The InChIKey is HOUHDYXFASSFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N3O4P/c1-23-8-15(14-6-12(19)7-17(20)16(14)9-23)11-2-4-13(5-3-11)22-18(24)21-10-28(25,26)27/h2-7,15H,8-10H2,1H3,(H2,21,22,24)(H2,25,26,27).
What are the key properties of [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid?
[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid has a molecular weight of 444.26 g/mol, XLogP of 3.83, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]methylphosphonic acid is sourced from PubChem (CID 67457888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).