4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C34H36N8O2 — CID 167301143

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 167301143) has the molecular formula C34H36N8O2 and a molecular weight of 588.72 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 167301143
• Molecular Formula: C34H36N8O2
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.30
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(N3CCc4c(nc(OCC56CCCN5c5nc[nH]c5C6)nc4N4CC5CCC(C4)N5)C3)c12
• InChI: InChI=1S/C34H36N8O2/c1-2-21-5-3-6-22-13-25(43)14-29(30(21)22)40-12-9-26-28(18-40)38-33(39-31(26)41-16-23-7-8-24(17-41)37-23)44-19-34-10-4-11-42(34)32-27(15-34)35-20-36-32/h1,3,5-6,13-14,20,23-24,37,43H,4,7-12,15-19H2,(H,35,36)
• InChIKey: PLZJWVAWPJHVSN-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 105.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 167301143) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(N3CCc4c(nc(OCC56CCCN5c5nc[nH]c5C6)nc4N4CC5CCC(C4)N5)C3)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is PLZJWVAWPJHVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O2/c1-2-21-5-3-6-22-13-25(43)14-29(30(21)22)40-12-9-26-28(18-40)38-33(39-31(26)41-16-23-7-8-24(17-41)37-23)44-19-34-10-4-11-42(34)32-27(15-34)35-20-36-32/h1,3,5-6,13-14,20,23-24,37,43H,4,7-12,15-19H2,(H,35,36).

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 588.72 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(5,6,7,8-tetrahydro-1H-imidazo[4,5-b]pyrrolizin-7a-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 167301143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).