3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one

C28H28N8O3 — CID 77200247

About 3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one

3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one (PubChem CID 77200247) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one
• PubChem CID: 77200247
• Molecular Formula: C28H28N8O3
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: 3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one
• SMILES: CN1CCN(C=CC(=O)c2cnc3oc4c(N5CCOCC5)nc(-c5ccnc6[nH]ccc56)nc4c3c2)CC1
• InChI: InChI=1S/C28H28N8O3/c1-34-8-10-35(11-9-34)7-4-22(37)18-16-21-23-24(39-28(21)31-17-18)27(36-12-14-38-15-13-36)33-26(32-23)20-3-6-30-25-19(20)2-5-29-25/h2-7,16-17H,8-15H2,1H3,(H,29,30)
• InChIKey: DYWMVQKHUHMQKO-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 116.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one?

The IUPAC name of 3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one (CID 77200247) is 3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one?

The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one is CN1CCN(C=CC(=O)c2cnc3oc4c(N5CCOCC5)nc(-c5ccnc6[nH]ccc56)nc4c3c2)CC1.

What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one?

The InChIKey is DYWMVQKHUHMQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-34-8-10-35(11-9-34)7-4-22(37)18-16-21-23-24(39-28(21)31-17-18)27(36-12-14-38-15-13-36)33-26(32-23)20-3-6-30-25-19(20)2-5-29-25/h2-7,16-17H,8-15H2,1H3,(H,29,30).

What are the key properties of 3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one?

3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one has a molecular weight of 524.59 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)-1-[6-morpholin-4-yl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]prop-2-en-1-one is sourced from PubChem (CID 77200247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).