N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C33H40N6O3 — CID 163376036

About N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163376036) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163376036
• Molecular Formula: C33H40N6O3
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.32
• IUPAC Name: N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(OC)nc3)cc2c1NC1C(C)CC2CC1CC(C)(O)C2
• InChI: InChI=1S/C33H40N6O3/c1-5-21-12-25(40)7-8-27(21)37-32(34)26-17-36-39-18-24(22-6-9-29(42-4)35-16-22)13-28(39)31(26)38-30-19(2)10-20-11-23(30)15-33(3,41)14-20/h6-9,12-13,16-20,23,30,38,40-41H,5,10-11,14-15H2,1-4H3,(H2,34,37)
• InChIKey: PFUPBUQNUNSVBD-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 130.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163376036) is N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(OC)nc3)cc2c1NC1C(C)CC2CC1CC(C)(O)C2.

What is the InChIKey of N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is PFUPBUQNUNSVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-5-21-12-25(40)7-8-27(21)37-32(34)26-17-36-39-18-24(22-6-9-29(42-4)35-16-22)13-28(39)31(26)38-30-19(2)10-20-11-23(30)15-33(3,41)14-20/h6-9,12-13,16-20,23,30,38,40-41H,5,10-11,14-15H2,1-4H3,(H2,34,37).

What are the key properties of N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 568.72 g/mol, XLogP of 5.70, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-ethyl-4-hydroxyphenyl)-4-[(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163376036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).