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

C32H38ClN5O2 — CID 167179728

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

4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-chloronaphthalen-2-ol (PubChem CID 167179728) has the molecular formula C32H38ClN5O2 and a molecular weight of 560.14 g/mol. Its IUPAC name is 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-chloronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-chloronaphthalen-2-ol
• PubChem CID: 167179728
• Molecular Formula: C32H38ClN5O2
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.27
• IUPAC Name: 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-chloronaphthalen-2-ol
• SMILES: Oc1cc(N2CCc3c(nc(OCC45CCCN4CCC5)nc3C3CC4CCC(C3)N4)C2)c2c(Cl)cccc2c1
• InChI: InChI=1S/C32H38ClN5O2/c33-26-5-1-4-20-16-24(39)17-28(29(20)26)37-13-8-25-27(18-37)35-31(40-19-32-9-2-11-38(32)12-3-10-32)36-30(25)21-14-22-6-7-23(15-21)34-22/h1,4-5,16-17,21-23,34,39H,2-3,6-15,18-19H2
• InChIKey: QBQHVUOXORPPMS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-chloronaphthalen-2-ol (CID 167179728) is 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-chloronaphthalen-2-ol.

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

The canonical SMILES for 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-chloronaphthalen-2-ol is Oc1cc(N2CCc3c(nc(OCC45CCCN4CCC5)nc3C3CC4CCC(C3)N4)C2)c2c(Cl)cccc2c1.

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

The InChIKey is QBQHVUOXORPPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O2/c33-26-5-1-4-20-16-24(39)17-28(29(20)26)37-13-8-25-27(18-37)35-31(40-19-32-9-2-11-38(32)12-3-10-32)36-30(25)21-14-22-6-7-23(15-21)34-22/h1,4-5,16-17,21-23,34,39H,2-3,6-15,18-19H2.

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

4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-chloronaphthalen-2-ol has a molecular weight of 560.14 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-chloronaphthalen-2-ol is sourced from PubChem (CID 167179728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).