1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C30H33N7O3 — CID 167309341

About 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167309341) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 167309341
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cc4c5c(c3)CN(C)CC5COC4)nc2n1-c1ccc2c(n1)C(O)(CC)CC2
• InChI: InChI=1S/C30H33N7O3/c1-4-10-36-28(38)23-13-31-29(32-22-11-19-14-35(3)15-21-17-40-16-20(12-22)25(19)21)34-27(23)37(36)24-7-6-18-8-9-30(39,5-2)26(18)33-24/h4,6-7,11-13,21,39H,1,5,8-10,14-17H2,2-3H3,(H,31,32,34)
• InChIKey: RCXXAODFCUMCSL-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 110.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167309341) is 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cc4c5c(c3)CN(C)CC5COC4)nc2n1-c1ccc2c(n1)C(O)(CC)CC2.

What is the InChIKey of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is RCXXAODFCUMCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-4-10-36-28(38)23-13-31-29(32-22-11-19-14-35(3)15-21-17-40-16-20(12-22)25(19)21)34-27(23)37(36)24-7-6-18-8-9-30(39,5-2)26(18)33-24/h4,6-7,11-13,21,39H,1,5,8-10,14-17H2,2-3H3,(H,31,32,34).

What are the key properties of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 539.64 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167309341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).