1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one

C26H27ClN2O3 — CID 174217670

IUPAC1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one
SMILESCNc1ccc(N2CC(=O)c3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClN2O3/c1-16(2)32-25-14-22-21(13-24(25)31-4)23(30)15-29(20-11-9-19(28-3)10-12-20)26(22)17-5-7-18(27)8-6-17/h5-14,16,26,28H,15H2,1-4H3
InChIKeyFXNXZIFEBDNNQY-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.97
Rot. Bonds6

About 1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one

1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one (PubChem CID 174217670) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one
PubChem CID174217670
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one
SMILESCNc1ccc(N2CC(=O)c3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClN2O3/c1-16(2)32-25-14-22-21(13-24(25)31-4)23(30)15-29(20-11-9-19(28-3)10-12-20)26(22)17-5-7-18(27)8-6-17/h5-14,16,26,28H,15H2,1-4H3
InChIKeyFXNXZIFEBDNNQY-UHFFFAOYSA-N
XLogP5.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one (CID 174217670) is 1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one is CNc1ccc(N2CC(=O)c3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one?
The InChIKey is FXNXZIFEBDNNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-16(2)32-25-14-22-21(13-24(25)31-4)23(30)15-29(20-11-9-19(28-3)10-12-20)26(22)17-5-7-18(27)8-6-17/h5-14,16,26,28H,15H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one?
1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one has a molecular weight of 450.97 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,3-dihydroisoquinolin-4-one is sourced from PubChem (CID 174217670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).