5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol

C21H26N6O — CID 137197289

IUPAC5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
SMILES[H]/N=C/C(=C\N)c1ccc(-c2ccc(N(C)C3C[C@H]4CC[C@@H](C3)N4)nn2)c(O)c1
InChIInChI=1S/C21H26N6O/c1-27(17-9-15-3-4-16(10-17)24-15)21-7-6-19(25-26-21)18-5-2-13(8-20(18)28)14(11-22)12-23/h2,5-8,11-12,15-17,22,24,28H,3-4,9-10,23H2,1H3/b14-12+,22-11+/t15-,16+,17?
InChIKeyGGCOOCQTTHZGAZ-NLXDPCTGSA-N
MW378.48 g/mol
LogP2.52
Rot. Bonds5

About 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol

5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol (PubChem CID 137197289) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
PubChem CID137197289
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
SMILES[H]/N=C/C(=C\N)c1ccc(-c2ccc(N(C)C3C[C@H]4CC[C@@H](C3)N4)nn2)c(O)c1
InChIInChI=1S/C21H26N6O/c1-27(17-9-15-3-4-16(10-17)24-15)21-7-6-19(25-26-21)18-5-2-13(8-20(18)28)14(11-22)12-23/h2,5-8,11-12,15-17,22,24,28H,3-4,9-10,23H2,1H3/b14-12+,22-11+/t15-,16+,17?
InChIKeyGGCOOCQTTHZGAZ-NLXDPCTGSA-N
XLogP2.52
TPSA111.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol (CID 137197289) is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The canonical SMILES for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol is [H]/N=C/C(=C\N)c1ccc(-c2ccc(N(C)C3C[C@H]4CC[C@@H](C3)N4)nn2)c(O)c1.
What is the InChIKey of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The InChIKey is GGCOOCQTTHZGAZ-NLXDPCTGSA-N. The full InChI is InChI=1S/C21H26N6O/c1-27(17-9-15-3-4-16(10-17)24-15)21-7-6-19(25-26-21)18-5-2-13(8-20(18)28)14(11-22)12-23/h2,5-8,11-12,15-17,22,24,28H,3-4,9-10,23H2,1H3/b14-12+,22-11+/t15-,16+,17?.
What are the key properties of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol has a molecular weight of 378.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol is sourced from PubChem (CID 137197289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).