2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane

C24H32N6O — CID 168901552

IUPAC2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane
SMILESC=C/C(=C\C=N\C)N1CC2CN(c3cc(-c4ccccc4O)nnc3N)CC2C1.CC
InChIInChI=1S/C22H26N6O.C2H6/c1-3-17(8-9-24-2)27-11-15-13-28(14-16(15)12-27)20-10-19(25-26-22(20)23)18-6-4-5-7-21(18)29;1-2/h3-10,15-16,29H,1,11-14H2,2H3,(H2,23,26);1-2H3/b17-8+,24-9+;
InChIKeySYPIYLOOSGNFHU-RXKCOUIMSA-N
MW420.56 g/mol
LogP3.60
Rot. Bonds5

About 2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane

2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane (PubChem CID 168901552) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane.

Molecular Properties

Compound Name2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane
PubChem CID168901552
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane
SMILESC=C/C(=C\C=N\C)N1CC2CN(c3cc(-c4ccccc4O)nnc3N)CC2C1.CC
InChIInChI=1S/C22H26N6O.C2H6/c1-3-17(8-9-24-2)27-11-15-13-28(14-16(15)12-27)20-10-19(25-26-22(20)23)18-6-4-5-7-21(18)29;1-2/h3-10,15-16,29H,1,11-14H2,2H3,(H2,23,26);1-2H3/b17-8+,24-9+;
InChIKeySYPIYLOOSGNFHU-RXKCOUIMSA-N
XLogP3.60
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane with MolForge

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Related Compounds

2-[5-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-aminopyridazin-3-yl]phenol
CID 137029430
2-[6-amino-5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-yl]phenol
CID 137029504
N-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 170700230
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol;ethane
CID 171638010
1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethanone;ethane
CID 160949822
1-[(2R,6R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone
CID 137029449
2-[6-amino-5-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenol
CID 152825660
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 147428670
2-[6-amino-5-[(1S,6R)-3-azatricyclo[4.3.1.08,10]decan-3-yl]pyridazin-3-yl]phenol
CID 174366750
3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane
CID 170625392
2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane
CID 168901465
(3R)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-ol
CID 162668961

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane?
The IUPAC name of 2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane (CID 168901552) is 2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane.
What is the SMILES notation for 2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane?
The canonical SMILES for 2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane is C=C/C(=C\C=N\C)N1CC2CN(c3cc(-c4ccccc4O)nnc3N)CC2C1.CC.
What is the InChIKey of 2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane?
The InChIKey is SYPIYLOOSGNFHU-RXKCOUIMSA-N. The full InChI is InChI=1S/C22H26N6O.C2H6/c1-3-17(8-9-24-2)27-11-15-13-28(14-16(15)12-27)20-10-19(25-26-22(20)23)18-6-4-5-7-21(18)29;1-2/h3-10,15-16,29H,1,11-14H2,2H3,(H2,23,26);1-2H3/b17-8+,24-9+;.
What are the key properties of 2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane?
2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane has a molecular weight of 420.56 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane is sourced from PubChem (CID 168901552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).