1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one

C38H47ClN4O4 — CID 154944256

IUPAC1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)NC(=O)C2c1ccc(N(C)CC2CCC(N3CCN(C)C(=O)C3)CC2)cc1
InChIInChI=1S/C38H47ClN4O4/c1-24(2)47-34-21-32-31(20-33(34)46-5)36(38(45)40-37(32)27-8-12-28(39)13-9-27)26-10-16-29(17-11-26)42(4)22-25-6-14-30(15-7-25)43-19-18-41(3)35(44)23-43/h8-13,16-17,20-21,24-25,30,36-37H,6-7,14-15,18-19,22-23H2,1-5H3,(H,40,45)
InChIKeyRUESPWDLVICWMW-UHFFFAOYSA-N
MW659.27 g/mol
LogP6.26
Rot. Bonds9

About 1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one

1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 154944256) has the molecular formula C38H47ClN4O4 and a molecular weight of 659.27 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID154944256
Molecular FormulaC38H47ClN4O4
Molecular Weight659.27 g/mol
Exact Mass658.33
IUPAC Name1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)NC(=O)C2c1ccc(N(C)CC2CCC(N3CCN(C)C(=O)C3)CC2)cc1
InChIInChI=1S/C38H47ClN4O4/c1-24(2)47-34-21-32-31(20-33(34)46-5)36(38(45)40-37(32)27-8-12-28(39)13-9-27)26-10-16-29(17-11-26)42(4)22-25-6-14-30(15-7-25)43-19-18-41(3)35(44)23-43/h8-13,16-17,20-21,24-25,30,36-37H,6-7,14-15,18-19,22-23H2,1-5H3,(H,40,45)
InChIKeyRUESPWDLVICWMW-UHFFFAOYSA-N
XLogP6.26
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.27
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one (CID 154944256) is 1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)NC(=O)C2c1ccc(N(C)CC2CCC(N3CCN(C)C(=O)C3)CC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is RUESPWDLVICWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN4O4/c1-24(2)47-34-21-32-31(20-33(34)46-5)36(38(45)40-37(32)27-8-12-28(39)13-9-27)26-10-16-29(17-11-26)42(4)22-25-6-14-30(15-7-25)43-19-18-41(3)35(44)23-43/h8-13,16-17,20-21,24-25,30,36-37H,6-7,14-15,18-19,22-23H2,1-5H3,(H,40,45).
What are the key properties of 1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one?
1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 659.27 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-methoxy-4-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 154944256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).