N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide

C28H37N7O2 — CID 139316389

About N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide

N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide (PubChem CID 139316389) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide
• PubChem CID: 139316389
• Molecular Formula: C28H37N7O2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.30
• IUPAC Name: N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide
• SMILES: C=NCc1cnn2c(-c3cc(NC45CCC(O)(CC4)CC5)c(C(=O)NCCC(C)(C)N)cn3)ccc2c1
• InChI: InChI=1S/C28H37N7O2/c1-26(2,29)12-13-31-25(36)21-18-32-23(24-5-4-20-14-19(16-30-3)17-33-35(20)24)15-22(21)34-27-6-9-28(37,10-7-27)11-8-27/h4-5,14-15,17-18,37H,3,6-13,16,29H2,1-2H3,(H,31,36)(H,32,34)
• InChIKey: VYDYWLBYHAPCDM-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 129.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide?

The IUPAC name of N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide (CID 139316389) is N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide is C=NCc1cnn2c(-c3cc(NC45CCC(O)(CC4)CC5)c(C(=O)NCCC(C)(C)N)cn3)ccc2c1.

What is the InChIKey of N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide?

The InChIKey is VYDYWLBYHAPCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-26(2,29)12-13-31-25(36)21-18-32-23(24-5-4-20-14-19(16-30-3)17-33-35(20)24)15-22(21)34-27-6-9-28(37,10-7-27)11-8-27/h4-5,14-15,17-18,37H,3,6-13,16,29H2,1-2H3,(H,31,36)(H,32,34).

What are the key properties of N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide?

N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-methylbutyl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139316389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).