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

C31H34ClNO5 — CID 71145379

IUPAC1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@@H](O)C3CCOCC3)cc1)C(=O)C2
InChIInChI=1S/C31H34ClNO5/c1-19(2)38-28-18-26-23(16-27(28)36-3)17-29(34)33(30(26)20-4-8-24(32)9-5-20)25-10-6-21(7-11-25)31(35)22-12-14-37-15-13-22/h4-11,16,18-19,22,30-31,35H,12-15,17H2,1-3H3/t30?,31-/m1/s1
InChIKeyVCVQMPCQDQVQDK-NLIBRCFJSA-N
MW536.07 g/mol
LogP6.27
Rot. Bonds7

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

1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145379) has the molecular formula C31H34ClNO5 and a molecular weight of 536.07 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71145379
Molecular FormulaC31H34ClNO5
Molecular Weight536.07 g/mol
Exact Mass535.21
IUPAC Name1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@@H](O)C3CCOCC3)cc1)C(=O)C2
InChIInChI=1S/C31H34ClNO5/c1-19(2)38-28-18-26-23(16-27(28)36-3)17-29(34)33(30(26)20-4-8-24(32)9-5-20)25-10-6-21(7-11-25)31(35)22-12-14-37-15-13-22/h4-11,16,18-19,22,30-31,35H,12-15,17H2,1-3H3/t30?,31-/m1/s1
InChIKeyVCVQMPCQDQVQDK-NLIBRCFJSA-N
XLogP6.27
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145379) is 1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@@H](O)C3CCOCC3)cc1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is VCVQMPCQDQVQDK-NLIBRCFJSA-N. The full InChI is InChI=1S/C31H34ClNO5/c1-19(2)38-28-18-26-23(16-27(28)36-3)17-29(34)33(30(26)20-4-8-24(32)9-5-20)25-10-6-21(7-11-25)31(35)22-12-14-37-15-13-22/h4-11,16,18-19,22,30-31,35H,12-15,17H2,1-3H3/t30?,31-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 536.07 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).