4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol

C32H34ClN5O2 — CID 174147723

About 4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol

4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol (PubChem CID 174147723) has the molecular formula C32H34ClN5O2 and a molecular weight of 556.11 g/mol. Its IUPAC name is 4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol
• PubChem CID: 174147723
• Molecular Formula: C32H34ClN5O2
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.24
• IUPAC Name: 4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol
• SMILES: Oc1cc(-c2ncc3c(N4CC5CCC(C5)C4)nc(OCC45CCCN4CCC5)cc3n2)c2c(Cl)cccc2c1
• InChI: InChI=1S/C32H34ClN5O2/c33-26-5-1-4-22-13-23(39)14-24(29(22)26)30-34-16-25-27(35-30)15-28(40-19-32-8-2-10-38(32)11-3-9-32)36-31(25)37-17-20-6-7-21(12-20)18-37/h1,4-5,13-16,20-21,39H,2-3,6-12,17-19H2
• InChIKey: JSHROQBNVRROCH-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol?

The IUPAC name of 4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol (CID 174147723) is 4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol.

What is the SMILES notation for 4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol?

The canonical SMILES for 4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol is Oc1cc(-c2ncc3c(N4CC5CCC(C5)C4)nc(OCC45CCCN4CCC5)cc3n2)c2c(Cl)cccc2c1.

What is the InChIKey of 4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol?

The InChIKey is JSHROQBNVRROCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O2/c33-26-5-1-4-22-13-23(39)14-24(29(22)26)30-34-16-25-27(35-30)15-28(40-19-32-8-2-10-38(32)11-3-9-32)36-31(25)37-17-20-6-7-21(12-20)18-37/h1,4-5,13-16,20-21,39H,2-3,6-12,17-19H2.

What are the key properties of 4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol?

4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol has a molecular weight of 556.11 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-azabicyclo[3.2.1]octan-3-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-2-yl]-5-chloronaphthalen-2-ol is sourced from PubChem (CID 174147723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).