7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 67390247) has the molecular formula C33H40ClN3O3 and a molecular weight of 562.15 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name	7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID	67390247
Molecular Formula	C33H40ClN3O3
Molecular Weight	562.15 g/mol
Exact Mass	561.28
IUPAC Name	7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILES	CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCNCC3)cc1)C2c1ccc(Cl)cc1
InChI	InChI=1S/C33H40ClN3O3/c1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h6-13,18,20,22-23,33,35H,5,14-17,19,21H2,1-4H3/t22-,33?/m1/s1
InChIKey	NCDHHXTYFKEITD-LWMFVPLKSA-N
XLogP	6.64
TPSA	54.04 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.15
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 67390247) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)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-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCNCC3)cc1)C2c1ccc(Cl)cc1.

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

The InChIKey is NCDHHXTYFKEITD-LWMFVPLKSA-N. The full InChI is InChI=1S/C33H40ClN3O3/c1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h6-13,18,20,22-23,33,35H,5,14-17,19,21H2,1-4H3/t22-,33?/m1/s1.

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

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 562.15 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).