1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one

C26H28N4O5 — CID 177023990

About 1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one

1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one (PubChem CID 177023990) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
• PubChem CID: 177023990
• Molecular Formula: C26H28N4O5
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: 1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2COCC1CC(c1[nH]c3nnc(-c4ccccc4O)cc3c1[C@@H]1COCCO1)C2
• InChI: InChI=1S/C26H28N4O5/c1-2-23(32)30-16-9-15(10-17(30)13-34-12-16)25-24(22-14-33-7-8-35-22)19-11-20(28-29-26(19)27-25)18-5-3-4-6-21(18)31/h2-6,11,15-17,22,31H,1,7-10,12-14H2,(H,27,29)/t15?,16?,17?,22-/m0/s1
• InChIKey: VFDSTSMSSKFWSO-AJAAIZICSA-N
• XLogP: 3.08
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	3.08
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 1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one (CID 177023990) is 1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one is C=CC(=O)N1C2COCC1CC(c1[nH]c3nnc(-c4ccccc4O)cc3c1[C@@H]1COCCO1)C2.

What is the InChIKey of 1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

The InChIKey is VFDSTSMSSKFWSO-AJAAIZICSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-2-23(32)30-16-9-15(10-17(30)13-34-12-16)25-24(22-14-33-7-8-35-22)19-11-20(28-29-26(19)27-25)18-5-3-4-6-21(18)31/h2-6,11,15-17,22,31H,1,7-10,12-14H2,(H,27,29)/t15?,16?,17?,22-/m0/s1.

What are the key properties of 1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one has a molecular weight of 476.53 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one is sourced from PubChem (CID 177023990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).