2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol

C32H37N7O — CID 167466686

IUPAC2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCN2CC3CCCCC3C2)c1
InChIInChI=1S/C32H37N7O/c33-32-30(17-29(35-36-32)28-9-3-4-10-31(28)40)38-20-26-11-12-27(21-38)39(26)25-13-14-34-24(16-25)8-5-15-37-18-22-6-1-2-7-23(22)19-37/h3-4,9-10,13-14,16-17,22-23,26-27,40H,1-2,6-7,11-12,15,18-21H2,(H2,33,36)
InChIKeyYEPQYFFDYAFIID-UHFFFAOYSA-N
MW535.70 g/mol
LogP4.16
Rot. Bonds4

About 2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol

2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol (PubChem CID 167466686) has the molecular formula C32H37N7O and a molecular weight of 535.70 g/mol. Its IUPAC name is 2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol
PubChem CID167466686
Molecular FormulaC32H37N7O
Molecular Weight535.70 g/mol
Exact Mass535.31
IUPAC Name2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCN2CC3CCCCC3C2)c1
InChIInChI=1S/C32H37N7O/c33-32-30(17-29(35-36-32)28-9-3-4-10-31(28)40)38-20-26-11-12-27(21-38)39(26)25-13-14-34-24(16-25)8-5-15-37-18-22-6-1-2-7-23(22)19-37/h3-4,9-10,13-14,16-17,22-23,26-27,40H,1-2,6-7,11-12,15,18-21H2,(H2,33,36)
InChIKeyYEPQYFFDYAFIID-UHFFFAOYSA-N
XLogP4.16
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol?
The IUPAC name of 2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol (CID 167466686) is 2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol.
What is the SMILES notation for 2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol?
The canonical SMILES for 2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCN2CC3CCCCC3C2)c1.
What is the InChIKey of 2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol?
The InChIKey is YEPQYFFDYAFIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O/c33-32-30(17-29(35-36-32)28-9-3-4-10-31(28)40)38-20-26-11-12-27(21-38)39(26)25-13-14-34-24(16-25)8-5-15-37-18-22-6-1-2-7-23(22)19-37/h3-4,9-10,13-14,16-17,22-23,26-27,40H,1-2,6-7,11-12,15,18-21H2,(H2,33,36).
What are the key properties of 2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol?
2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol has a molecular weight of 535.70 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol is sourced from PubChem (CID 167466686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).