4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol

C29H32N4O4 — CID 163869693

About 4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol

4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol (PubChem CID 163869693) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol.

Molecular Properties

• Compound Name: 4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol
• PubChem CID: 163869693
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: 4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol
• SMILES: COc1cc(-c2[nH]c3ncc(C#CCCO)cc3c2CN2C3=COCC2CC3)ccc1N1CCOCC1
• InChI: InChI=1S/C29H32N4O4/c1-35-27-15-21(5-8-26(27)32-9-12-36-13-10-32)28-25(17-33-22-6-7-23(33)19-37-18-22)24-14-20(4-2-3-11-34)16-30-29(24)31-28/h5,8,14-16,18,23,34H,3,6-7,9-13,17,19H2,1H3,(H,30,31)
• InChIKey: PJRXSXIJGXTXSF-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 83.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol?

The IUPAC name of 4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol (CID 163869693) is 4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol.

What is the SMILES notation for 4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol?

The canonical SMILES for 4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol is COc1cc(-c2[nH]c3ncc(C#CCCO)cc3c2CN2C3=COCC2CC3)ccc1N1CCOCC1.

What is the InChIKey of 4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol?

The InChIKey is PJRXSXIJGXTXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-35-27-15-21(5-8-26(27)32-9-12-36-13-10-32)28-25(17-33-22-6-7-23(33)19-37-18-22)24-14-20(4-2-3-11-34)16-30-29(24)31-28/h5,8,14-16,18,23,34H,3,6-7,9-13,17,19H2,1H3,(H,30,31).

What are the key properties of 4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol?

4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol has a molecular weight of 500.60 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol is sourced from PubChem (CID 163869693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).