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

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

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 58437849) has the molecular formula C37H48ClN3O3 and a molecular weight of 618.26 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]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-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID	58437849
Molecular Formula	C37H48ClN3O3
Molecular Weight	618.26 g/mol
Exact Mass	617.34
IUPAC Name	7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILES	CCCNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1
InChI	InChI=1S/C37H48ClN3O3/c1-6-20-39-30-14-8-26(9-15-30)24-40(4)31-16-18-32(19-17-31)41-36(42)22-28-21-34(43-5)35(44-25(3)7-2)23-33(28)37(41)27-10-12-29(38)13-11-27/h10-13,16-19,21,23,25-26,30,37,39H,6-9,14-15,20,22,24H2,1-5H3/t25-,26?,30?,37?/m1/s1
InChIKey	ONAILSNHQQTCTL-AZXPTMDGSA-N
XLogP	8.20
TPSA	54.04 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.26
LogP ≤ 5	8.20
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-[[4-(propylamino)cyclohexyl]methyl]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-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 58437849) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]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-[[4-(propylamino)cyclohexyl]methyl]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-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is CCCNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1.

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

The InChIKey is ONAILSNHQQTCTL-AZXPTMDGSA-N. The full InChI is InChI=1S/C37H48ClN3O3/c1-6-20-39-30-14-8-26(9-15-30)24-40(4)31-16-18-32(19-17-31)41-36(42)22-28-21-34(43-5)35(44-25(3)7-2)23-33(28)37(41)27-10-12-29(38)13-11-27/h10-13,16-19,21,23,25-26,30,37,39H,6-9,14-15,20,22,24H2,1-5H3/t25-,26?,30?,37?/m1/s1.

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

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 618.26 g/mol, XLogP of 8.20, 12 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-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).