23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione

C31H33N5O5 — CID 172659153

About 23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione

23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione (PubChem CID 172659153) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione.

Molecular Properties

• Compound Name: 23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
• PubChem CID: 172659153
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: 23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
• SMILES: COc1ccc2cc1C(=O)NCCCN(C(=O)c1cc3cccnc3[nH]1)CCCC(=O)NCCc1ccc(O)c-2c1
• InChI: InChI=1S/C31H33N5O5/c1-41-27-10-8-21-18-24(27)30(39)34-13-4-16-36(31(40)25-19-22-5-2-12-33-29(22)35-25)15-3-6-28(38)32-14-11-20-7-9-26(37)23(21)17-20/h2,5,7-10,12,17-19,37H,3-4,6,11,13-16H2,1H3,(H,32,38)(H,33,35)(H,34,39)
• InChIKey: MIKDTDVUWYYSPJ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 136.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?

The IUPAC name of 23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione (CID 172659153) is 23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione.

What is the SMILES notation for 23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?

The canonical SMILES for 23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione is COc1ccc2cc1C(=O)NCCCN(C(=O)c1cc3cccnc3[nH]1)CCCC(=O)NCCc1ccc(O)c-2c1.

What is the InChIKey of 23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?

The InChIKey is MIKDTDVUWYYSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-41-27-10-8-21-18-24(27)30(39)34-13-4-16-36(31(40)25-19-22-5-2-12-33-29(22)35-25)15-3-6-28(38)32-14-11-20-7-9-26(37)23(21)17-20/h2,5,7-10,12,17-19,37H,3-4,6,11,13-16H2,1H3,(H,32,38)(H,33,35)(H,34,39).

What are the key properties of 23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?

23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione has a molecular weight of 555.64 g/mol, XLogP of 3.66, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione is sourced from PubChem (CID 172659153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).