1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea

C20H23Cl2N3O3 — CID 11384708

IUPAC1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)NC(CO)CO)c2)C1
InChIInChI=1S/C20H23Cl2N3O3/c1-25-8-17(16-6-13(21)7-19(22)18(16)9-25)12-3-2-4-14(5-12)23-20(28)24-15(10-26)11-27/h2-7,15,17,26-27H,8-11H2,1H3,(H2,23,24,28)
InChIKeyRBVHYYAUYJRWLI-UHFFFAOYSA-N
MW424.33 g/mol
LogP3.05
Rot. Bonds5

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

1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea (PubChem CID 11384708) has the molecular formula C20H23Cl2N3O3 and a molecular weight of 424.33 g/mol. Its IUPAC name is 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea.

Molecular Properties

Compound Name1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea
PubChem CID11384708
Molecular FormulaC20H23Cl2N3O3
Molecular Weight424.33 g/mol
Exact Mass423.11
IUPAC Name1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)NC(CO)CO)c2)C1
InChIInChI=1S/C20H23Cl2N3O3/c1-25-8-17(16-6-13(21)7-19(22)18(16)9-25)12-3-2-4-14(5-12)23-20(28)24-15(10-26)11-27/h2-7,15,17,26-27H,8-11H2,1H3,(H2,23,24,28)
InChIKeyRBVHYYAUYJRWLI-UHFFFAOYSA-N
XLogP3.05
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea?
The IUPAC name of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea (CID 11384708) is 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea.
What is the SMILES notation for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea?
The canonical SMILES for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)NC(CO)CO)c2)C1.
What is the InChIKey of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea?
The InChIKey is RBVHYYAUYJRWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3/c1-25-8-17(16-6-13(21)7-19(22)18(16)9-25)12-3-2-4-14(5-12)23-20(28)24-15(10-26)11-27/h2-7,15,17,26-27H,8-11H2,1H3,(H2,23,24,28).
What are the key properties of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea?
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea has a molecular weight of 424.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-(1,3-dihydroxypropan-2-yl)urea is sourced from PubChem (CID 11384708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).