(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C38H49ClN4O5S — CID 58438305

IUPAC(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(S(C)(=O)=O)CC4)CC3)cc1)C(=O)C2
InChIInChI=1S/C38H49ClN4O5S/c1-26(2)48-36-24-34-29(22-35(36)47-4)23-37(44)43(38(34)28-8-10-30(39)11-9-28)33-16-14-31(15-17-33)40(3)25-27-6-12-32(13-7-27)41-18-20-42(21-19-41)49(5,45)46/h8-11,14-17,22,24,26-27,32,38H,6-7,12-13,18-21,23,25H2,1-5H3/t27?,32?,38-/m0/s1
InChIKeyMUPPXTPYHZCNCS-MOHUOWIFSA-N
MW709.35 g/mol
LogP6.39
Rot. Bonds10

About (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438305) has the molecular formula C38H49ClN4O5S and a molecular weight of 709.35 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58438305
Molecular FormulaC38H49ClN4O5S
Molecular Weight709.35 g/mol
Exact Mass708.31
IUPAC Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(S(C)(=O)=O)CC4)CC3)cc1)C(=O)C2
InChIInChI=1S/C38H49ClN4O5S/c1-26(2)48-36-24-34-29(22-35(36)47-4)23-37(44)43(38(34)28-8-10-30(39)11-9-28)33-16-14-31(15-17-33)40(3)25-27-6-12-32(13-7-27)41-18-20-42(21-19-41)49(5,45)46/h8-11,14-17,22,24,26-27,32,38H,6-7,12-13,18-21,23,25H2,1-5H3/t27?,32?,38-/m0/s1
InChIKeyMUPPXTPYHZCNCS-MOHUOWIFSA-N
XLogP6.39
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.35
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58438305) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(S(C)(=O)=O)CC4)CC3)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is MUPPXTPYHZCNCS-MOHUOWIFSA-N. The full InChI is InChI=1S/C38H49ClN4O5S/c1-26(2)48-36-24-34-29(22-35(36)47-4)23-37(44)43(38(34)28-8-10-30(39)11-9-28)33-16-14-31(15-17-33)40(3)25-27-6-12-32(13-7-27)41-18-20-42(21-19-41)49(5,45)46/h8-11,14-17,22,24,26-27,32,38H,6-7,12-13,18-21,23,25H2,1-5H3/t27?,32?,38-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 709.35 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).