(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C32H36ClNO5 — CID 71145792

IUPAC(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CCOCC3)cc1)C(=O)C2
InChIInChI=1S/C32H36ClNO5/c1-20(2)39-29-19-27-22(17-28(29)37-4)18-30(35)34(31(27)21-5-9-25(33)10-6-21)26-11-7-23(8-12-26)32(3,36)24-13-15-38-16-14-24/h5-12,17,19-20,24,31,36H,13-16,18H2,1-4H3/t31-,32?/m0/s1
InChIKeyQIWZBGMBTOUVDL-CYZZXXEPSA-N
MW550.10 g/mol
LogP6.45
Rot. Bonds7

About (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145792) has the molecular formula C32H36ClNO5 and a molecular weight of 550.10 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71145792
Molecular FormulaC32H36ClNO5
Molecular Weight550.10 g/mol
Exact Mass549.23
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CCOCC3)cc1)C(=O)C2
InChIInChI=1S/C32H36ClNO5/c1-20(2)39-29-19-27-22(17-28(29)37-4)18-30(35)34(31(27)21-5-9-25(33)10-6-21)26-11-7-23(8-12-26)32(3,36)24-13-15-38-16-14-24/h5-12,17,19-20,24,31,36H,13-16,18H2,1-4H3/t31-,32?/m0/s1
InChIKeyQIWZBGMBTOUVDL-CYZZXXEPSA-N
XLogP6.45
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145792) is (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CCOCC3)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is QIWZBGMBTOUVDL-CYZZXXEPSA-N. The full InChI is InChI=1S/C32H36ClNO5/c1-20(2)39-29-19-27-22(17-28(29)37-4)18-30(35)34(31(27)21-5-9-25(33)10-6-21)26-11-7-23(8-12-26)32(3,36)24-13-15-38-16-14-24/h5-12,17,19-20,24,31,36H,13-16,18H2,1-4H3/t31-,32?/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 550.10 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).