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

C34H42ClN3O5S — CID 67389703

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C(C3CCNCC3)S(C)(=O)=O)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C34H42ClN3O5S/c1-6-22(2)43-31-21-29-25(19-30(31)42-4)20-32(39)38(33(29)23-7-9-26(35)10-8-23)28-13-11-27(12-14-28)37(3)34(44(5,40)41)24-15-17-36-18-16-24/h7-14,19,21-22,24,33-34,36H,6,15-18,20H2,1-5H3/t22-,33?,34?/m1/s1
InChIKeyBPZLDBHEEZHPQX-AMTCMGOASA-N
MW640.25 g/mol
LogP6.01
Rot. Bonds10

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

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 67389703) has the molecular formula C34H42ClN3O5S and a molecular weight of 640.25 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID67389703
Molecular FormulaC34H42ClN3O5S
Molecular Weight640.25 g/mol
Exact Mass639.25
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C(C3CCNCC3)S(C)(=O)=O)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C34H42ClN3O5S/c1-6-22(2)43-31-21-29-25(19-30(31)42-4)20-32(39)38(33(29)23-7-9-26(35)10-8-23)28-13-11-27(12-14-28)37(3)34(44(5,40)41)24-15-17-36-18-16-24/h7-14,19,21-22,24,33-34,36H,6,15-18,20H2,1-5H3/t22-,33?,34?/m1/s1
InChIKeyBPZLDBHEEZHPQX-AMTCMGOASA-N
XLogP6.01
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.25
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[methylsulfonyl(piperidin-4-yl)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-[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 67389703) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[methylsulfonyl(piperidin-4-yl)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-[methylsulfonyl(piperidin-4-yl)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-[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C(C3CCNCC3)S(C)(=O)=O)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is BPZLDBHEEZHPQX-AMTCMGOASA-N. The full InChI is InChI=1S/C34H42ClN3O5S/c1-6-22(2)43-31-21-29-25(19-30(31)42-4)20-32(39)38(33(29)23-7-9-26(35)10-8-23)28-13-11-27(12-14-28)37(3)34(44(5,40)41)24-15-17-36-18-16-24/h7-14,19,21-22,24,33-34,36H,6,15-18,20H2,1-5H3/t22-,33?,34?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 640.25 g/mol, XLogP of 6.01, 10 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-[methyl-[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67389703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).