2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one

C31H33N3O4 — CID 23930350

IUPAC2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one
SMILESCO[C@H](c1ccc(-n2[nH]c3ccccc3c2=O)cc1)[C@H](C)/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C31H33N3O4/c1-21(8-7-13-29(36)33-19-24-10-4-3-9-23(24)18-26(33)20-35)30(38-2)22-14-16-25(17-15-22)34-31(37)27-11-5-6-12-28(27)32-34/h3-12,14-17,21,26,30,32,35H,13,18-20H2,1-2H3/b8-7+/t21-,26+,30+/m1/s1
InChIKeyLOSACGLAXMQNTN-UXXYIAGXSA-N
MW511.62 g/mol
LogP4.53
Rot. Bonds8

About 2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one

2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one (PubChem CID 23930350) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one.

Molecular Properties

Compound Name2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one
PubChem CID23930350
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one
SMILESCO[C@H](c1ccc(-n2[nH]c3ccccc3c2=O)cc1)[C@H](C)/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C31H33N3O4/c1-21(8-7-13-29(36)33-19-24-10-4-3-9-23(24)18-26(33)20-35)30(38-2)22-14-16-25(17-15-22)34-31(37)27-11-5-6-12-28(27)32-34/h3-12,14-17,21,26,30,32,35H,13,18-20H2,1-2H3/b8-7+/t21-,26+,30+/m1/s1
InChIKeyLOSACGLAXMQNTN-UXXYIAGXSA-N
XLogP4.53
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one?
The IUPAC name of 2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one (CID 23930350) is 2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one.
What is the SMILES notation for 2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one?
The canonical SMILES for 2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one is CO[C@H](c1ccc(-n2[nH]c3ccccc3c2=O)cc1)[C@H](C)/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO.
What is the InChIKey of 2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one?
The InChIKey is LOSACGLAXMQNTN-UXXYIAGXSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-21(8-7-13-29(36)33-19-24-10-4-3-9-23(24)18-26(33)20-35)30(38-2)22-14-16-25(17-15-22)34-31(37)27-11-5-6-12-28(27)32-34/h3-12,14-17,21,26,30,32,35H,13,18-20H2,1-2H3/b8-7+/t21-,26+,30+/m1/s1.
What are the key properties of 2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one?
2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one has a molecular weight of 511.62 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1H-indazol-3-one is sourced from PubChem (CID 23930350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).