N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C26H29N7O2 — CID 163375858

IUPACN'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cccc[n+]3[O-])cc2c1NC[C@H]1CCCN1
InChIInChI=1S/C26H29N7O2/c1-2-17-12-20(34)8-9-22(17)31-26(27)21-15-30-32-16-18(23-7-3-4-11-33(23)35)13-24(32)25(21)29-14-19-6-5-10-28-19/h3-4,7-9,11-13,15-16,19,28-29,34H,2,5-6,10,14H2,1H3,(H2,27,31)/t19-/m1/s1
InChIKeyQFKVNBDOLWNQLT-LJQANCHMSA-N
MW471.57 g/mol
LogP3.10
Rot. Bonds7

About N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375858) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375858
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC NameN'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cccc[n+]3[O-])cc2c1NC[C@H]1CCCN1
InChIInChI=1S/C26H29N7O2/c1-2-17-12-20(34)8-9-22(17)31-26(27)21-15-30-32-16-18(23-7-3-4-11-33(23)35)13-24(32)25(21)29-14-19-6-5-10-28-19/h3-4,7-9,11-13,15-16,19,28-29,34H,2,5-6,10,14H2,1H3,(H2,27,31)/t19-/m1/s1
InChIKeyQFKVNBDOLWNQLT-LJQANCHMSA-N
XLogP3.10
TPSA126.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375858) is N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cccc[n+]3[O-])cc2c1NC[C@H]1CCCN1.
What is the InChIKey of N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is QFKVNBDOLWNQLT-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-2-17-12-20(34)8-9-22(17)31-26(27)21-15-30-32-16-18(23-7-3-4-11-33(23)35)13-24(32)25(21)29-14-19-6-5-10-28-19/h3-4,7-9,11-13,15-16,19,28-29,34H,2,5-6,10,14H2,1H3,(H2,27,31)/t19-/m1/s1.
What are the key properties of N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 471.57 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).