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

C29H35N5O4 — CID 177023966

About 1-[7-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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 177023966) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[7-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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: 177023966
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 1-[7-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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)cc3c1C(C)CN1CCOCC1)C2
• InChI: InChI=1S/C29H35N5O4/c1-3-26(36)34-20-12-19(13-21(34)17-38-16-20)28-27(18(2)15-33-8-10-37-11-9-33)23-14-24(31-32-29(23)30-28)22-6-4-5-7-25(22)35/h3-7,14,18-21,35H,1,8-13,15-17H2,2H3,(H,30,32)
• InChIKey: ZCZGAQOHHOCRSS-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 103.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.43
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-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one (CID 177023966) is 1-[7-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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)cc3c1C(C)CN1CCOCC1)C2.

What is the InChIKey of 1-[7-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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 ZCZGAQOHHOCRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-3-26(36)34-20-12-19(13-21(34)17-38-16-20)28-27(18(2)15-33-8-10-37-11-9-33)23-14-24(31-32-29(23)30-28)22-6-4-5-7-25(22)35/h3-7,14,18-21,35H,1,8-13,15-17H2,2H3,(H,30,32).

What are the key properties of 1-[7-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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 517.63 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-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 177023966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).