(6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline

C26H30BrFN4O2 — CID 134453477

IUPAC(6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline
SMILESCOc1cc(Br)ncc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C26H30BrFN4O2/c1-16-11-18-17(6-7-21-20(18)14-32(30-21)24-5-3-4-10-34-24)25(31(16)15-26(28)8-9-26)19-13-29-23(27)12-22(19)33-2/h6-7,12-14,16,24-25H,3-5,8-11,15H2,1-2H3/t16-,24?,25+/m1/s1
InChIKeyHSSPIXIXIAZYFT-BZHOPDMWSA-N
MW529.45 g/mol
LogP5.74
Rot. Bonds5

About (6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline

(6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline (PubChem CID 134453477) has the molecular formula C26H30BrFN4O2 and a molecular weight of 529.45 g/mol. Its IUPAC name is (6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline.

Molecular Properties

Compound Name(6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline
PubChem CID134453477
Molecular FormulaC26H30BrFN4O2
Molecular Weight529.45 g/mol
Exact Mass528.15
IUPAC Name(6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline
SMILESCOc1cc(Br)ncc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C26H30BrFN4O2/c1-16-11-18-17(6-7-21-20(18)14-32(30-21)24-5-3-4-10-34-24)25(31(16)15-26(28)8-9-26)19-13-29-23(27)12-22(19)33-2/h6-7,12-14,16,24-25H,3-5,8-11,15H2,1-2H3/t16-,24?,25+/m1/s1
InChIKeyHSSPIXIXIAZYFT-BZHOPDMWSA-N
XLogP5.74
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline?
The IUPAC name of (6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline (CID 134453477) is (6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline.
What is the SMILES notation for (6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline?
The canonical SMILES for (6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline is COc1cc(Br)ncc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC1(F)CC1.
What is the InChIKey of (6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline?
The InChIKey is HSSPIXIXIAZYFT-BZHOPDMWSA-N. The full InChI is InChI=1S/C26H30BrFN4O2/c1-16-11-18-17(6-7-21-20(18)14-32(30-21)24-5-3-4-10-34-24)25(31(16)15-26(28)8-9-26)19-13-29-23(27)12-22(19)33-2/h6-7,12-14,16,24-25H,3-5,8-11,15H2,1-2H3/t16-,24?,25+/m1/s1.
What are the key properties of (6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline?
(6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline has a molecular weight of 529.45 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-6-(6-bromo-4-methoxy-3-pyridinyl)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline is sourced from PubChem (CID 134453477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).