8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene

C25H32N4O — CID 58587708

IUPAC8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
SMILESC[C@@H]1CCCN1CCCOC2=CC=C(C=C2)C3=C4CCCCCC4=NC5=CC=NN53
InChIInChI=1S/C25H32N4O/c1-19-7-5-16-28(19)17-6-18-30-21-12-10-20(11-13-21)25-22-8-3-2-4-9-23(22)27-24-14-15-26-29(24)25/h10-15,19H,2-9,16-18H2,1H3/t19-/m1/s1
InChIKeyUHPJTENJFZRKKW-LJQANCHMSA-N
MW404.50 g/mol
LogP5.00
Rot. Bonds6

About 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene

8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (PubChem CID 58587708) has the molecular formula C25H32N4O and a molecular weight of 404.50 g/mol. Its IUPAC name is 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene.

Molecular Properties

Compound Name8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
PubChem CID58587708
Molecular FormulaC25H32N4O
Molecular Weight404.50 g/mol
Exact Mass404.26
IUPAC Name8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
SMILESC[C@@H]1CCCN1CCCOC2=CC=C(C=C2)C3=C4CCCCCC4=NC5=CC=NN53
InChIInChI=1S/C25H32N4O/c1-19-7-5-16-28(19)17-6-18-30-21-12-10-20(11-13-21)25-22-8-3-2-4-9-23(22)27-24-14-15-26-29(24)25/h10-15,19H,2-9,16-18H2,1H3/t19-/m1/s1
InChIKeyUHPJTENJFZRKKW-LJQANCHMSA-N
XLogP5.00
TPSA42.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity537

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The IUPAC name of 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (CID 58587708) is 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene.
What is the SMILES notation for 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The canonical SMILES for 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is C[C@@H]1CCCN1CCCOC2=CC=C(C=C2)C3=C4CCCCCC4=NC5=CC=NN53.
What is the InChIKey of 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The InChIKey is UHPJTENJFZRKKW-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32N4O/c1-19-7-5-16-28(19)17-6-18-30-21-12-10-20(11-13-21)25-22-8-3-2-4-9-23(22)27-24-14-15-26-29(24)25/h10-15,19H,2-9,16-18H2,1H3/t19-/m1/s1.
What are the key properties of 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene has a molecular weight of 404.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is sourced from PubChem (CID 58587708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).