4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one

C31H34N6O3 — CID 118651819

About 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 118651819) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 118651819
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• SMILES: Nc1n[nH]c(=O)c2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CCCN(C(=O)/C=C/CN2CCCC2)C1
• InChI: InChI=1S/C31H34N6O3/c32-30-28-26(22-12-14-25(15-13-22)40-24-9-2-1-3-10-24)21-37(29(28)31(39)34-33-30)23-8-6-19-36(20-23)27(38)11-7-18-35-16-4-5-17-35/h1-3,7,9-15,21,23H,4-6,8,16-20H2,(H2,32,33)(H,34,39)/b11-7+/t23-/m1/s1
• InChIKey: DTDAAWRYDDIOBP-GULCCPCXSA-N
• XLogP: 4.58
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The IUPAC name of 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 118651819) is 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

What is the SMILES notation for 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The canonical SMILES for 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one is Nc1n[nH]c(=O)c2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CCCN(C(=O)/C=C/CN2CCCC2)C1.

What is the InChIKey of 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The InChIKey is DTDAAWRYDDIOBP-GULCCPCXSA-N. The full InChI is InChI=1S/C31H34N6O3/c32-30-28-26(22-12-14-25(15-13-22)40-24-9-2-1-3-10-24)21-37(29(28)31(39)34-33-30)23-8-6-19-36(20-23)27(38)11-7-18-35-16-4-5-17-35/h1-3,7,9-15,21,23H,4-6,8,16-20H2,(H2,32,33)(H,34,39)/b11-7+/t23-/m1/s1.

What are the key properties of 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 538.65 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 118651819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).