1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C28H31ClN2O4 — CID 71145660

IUPAC1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@](C)(O)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)nc1
InChIInChI=1S/C28H31ClN2O4/c1-6-28(4,33)20-9-12-25(30-16-20)31-26(32)14-19-13-23(34-5)24(35-17(2)3)15-22(19)27(31)18-7-10-21(29)11-8-18/h7-13,15-17,27,33H,6,14H2,1-5H3/t27?,28-/m0/s1
InChIKeyVMKYHCXVWKXTCK-CPRJBALCSA-N
MW495.02 g/mol
LogP5.83
Rot. Bonds7

About 1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145660) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71145660
Molecular FormulaC28H31ClN2O4
Molecular Weight495.02 g/mol
Exact Mass494.20
IUPAC Name1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@](C)(O)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)nc1
InChIInChI=1S/C28H31ClN2O4/c1-6-28(4,33)20-9-12-25(30-16-20)31-26(32)14-19-13-23(34-5)24(35-17(2)3)15-22(19)27(31)18-7-10-21(29)11-8-18/h7-13,15-17,27,33H,6,14H2,1-5H3/t27?,28-/m0/s1
InChIKeyVMKYHCXVWKXTCK-CPRJBALCSA-N
XLogP5.83
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.83
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-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145660) is 1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is CC[C@](C)(O)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)nc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is VMKYHCXVWKXTCK-CPRJBALCSA-N. The full InChI is InChI=1S/C28H31ClN2O4/c1-6-28(4,33)20-9-12-25(30-16-20)31-26(32)14-19-13-23(34-5)24(35-17(2)3)15-22(19)27(31)18-7-10-21(29)11-8-18/h7-13,15-17,27,33H,6,14H2,1-5H3/t27?,28-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-2-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 495.02 g/mol, XLogP of 5.83, 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-[5-[(2S)-2-hydroxybutan-2-yl]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).