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

C32H31ClN2O4 — CID 71145295

IUPAC1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@](C)(O)c3ccccn3)cc1)C(=O)C2
InChIInChI=1S/C32H31ClN2O4/c1-20(2)39-28-19-26-22(17-27(28)38-4)18-30(36)35(31(26)21-8-12-24(33)13-9-21)25-14-10-23(11-15-25)32(3,37)29-7-5-6-16-34-29/h5-17,19-20,31,37H,18H2,1-4H3/t31?,32-/m0/s1
InChIKeyIXBIKADMFYVEHU-JYUUXGOASA-N
MW543.06 g/mol
LogP6.47
Rot. Bonds7

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

1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145295) has the molecular formula C32H31ClN2O4 and a molecular weight of 543.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71145295
Molecular FormulaC32H31ClN2O4
Molecular Weight543.06 g/mol
Exact Mass542.20
IUPAC Name1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@](C)(O)c3ccccn3)cc1)C(=O)C2
InChIInChI=1S/C32H31ClN2O4/c1-20(2)39-28-19-26-22(17-27(28)38-4)18-30(36)35(31(26)21-8-12-24(33)13-9-21)25-14-10-23(11-15-25)32(3,37)29-7-5-6-16-34-29/h5-17,19-20,31,37H,18H2,1-4H3/t31?,32-/m0/s1
InChIKeyIXBIKADMFYVEHU-JYUUXGOASA-N
XLogP6.47
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.06
LogP ≤ 56.47
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-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145295) is 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@](C)(O)c3ccccn3)cc1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is IXBIKADMFYVEHU-JYUUXGOASA-N. The full InChI is InChI=1S/C32H31ClN2O4/c1-20(2)39-28-19-26-22(17-27(28)38-4)18-30(36)35(31(26)21-8-12-24(33)13-9-21)25-14-10-23(11-15-25)32(3,37)29-7-5-6-16-34-29/h5-17,19-20,31,37H,18H2,1-4H3/t31?,32-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 543.06 g/mol, XLogP of 6.47, 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-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).