6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one

C22H21Cl2N3O3 — CID 178029307

IUPAC6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1ccc2c(=O)[nH]cc(CO)c2c1
InChIInChI=1S/C22H21Cl2N3O3/c1-12-21-13(6-15(23)7-19(21)24)4-5-27(12)20(29)10-25-16-2-3-17-18(8-16)14(11-28)9-26-22(17)30/h2-3,6-9,12,25,28H,4-5,10-11H2,1H3,(H,26,30)
InChIKeyMVHMJDJJVYPBSL-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.88
Rot. Bonds4

About 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one

6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one (PubChem CID 178029307) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one
PubChem CID178029307
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1ccc2c(=O)[nH]cc(CO)c2c1
InChIInChI=1S/C22H21Cl2N3O3/c1-12-21-13(6-15(23)7-19(21)24)4-5-27(12)20(29)10-25-16-2-3-17-18(8-16)14(11-28)9-26-22(17)30/h2-3,6-9,12,25,28H,4-5,10-11H2,1H3,(H,26,30)
InChIKeyMVHMJDJJVYPBSL-UHFFFAOYSA-N
XLogP3.88
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one?
The IUPAC name of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one (CID 178029307) is 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1ccc2c(=O)[nH]cc(CO)c2c1.
What is the InChIKey of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one?
The InChIKey is MVHMJDJJVYPBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-12-21-13(6-15(23)7-19(21)24)4-5-27(12)20(29)10-25-16-2-3-17-18(8-16)14(11-28)9-26-22(17)30/h2-3,6-9,12,25,28H,4-5,10-11H2,1H3,(H,26,30).
What are the key properties of 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one?
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one has a molecular weight of 446.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-(hydroxymethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 178029307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).