7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one

C38H43ClN4O4 — CID 67390907

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 67390907) has the molecular formula C38H43ClN4O4 and a molecular weight of 655.24 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 67390907
• Molecular Formula: C38H43ClN4O4
• Molecular Weight: 655.24 g/mol
• Exact Mass: 654.30
• IUPAC Name: 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
• SMILES: CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NC(CCN3CCOCC3)c3ccncc3)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C38H43ClN4O4/c1-4-26(2)47-36-25-33-29(23-35(36)45-3)24-37(44)43(38(33)28-5-7-30(39)8-6-28)32-11-9-31(10-12-32)41-34(27-13-16-40-17-14-27)15-18-42-19-21-46-22-20-42/h5-14,16-17,23,25-26,34,38,41H,4,15,18-22,24H2,1-3H3/t26-,34?,38?/m1/s1
• InChIKey: PMFMKDMMJCAWPB-QVHOUZKWSA-N
• XLogP: 7.48
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.24
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 67390907) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NC(CCN3CCOCC3)c3ccncc3)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The InChIKey is PMFMKDMMJCAWPB-QVHOUZKWSA-N. The full InChI is InChI=1S/C38H43ClN4O4/c1-4-26(2)47-36-25-33-29(23-35(36)45-3)24-37(44)43(38(33)28-5-7-30(39)8-6-28)32-11-9-31(10-12-32)41-34(27-13-16-40-17-14-27)15-18-42-19-21-46-22-20-42/h5-14,16-17,23,25-26,34,38,41H,4,15,18-22,24H2,1-3H3/t26-,34?,38?/m1/s1.

What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 655.24 g/mol, XLogP of 7.48, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[(3-morpholin-4-yl-1-pyridin-4-ylpropyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).