7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

C31H32ClFN6O — CID 164521313

About 7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (PubChem CID 164521313) has the molecular formula C31H32ClFN6O and a molecular weight of 559.09 g/mol. Its IUPAC name is 7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
• PubChem CID: 164521313
• Molecular Formula: C31H32ClFN6O
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.23
• IUPAC Name: 7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
• SMILES: Fc1c(-c2c(Cl)ccc3ccccc23)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CCC4)nc12
• InChI: InChI=1S/C31H32ClFN6O/c32-24-10-7-19-5-1-2-6-22(19)25(24)28-26(33)27-23(15-34-28)29(38-16-20-8-9-21(17-38)35-20)37-30(36-27)40-18-31-11-3-13-39(31)14-4-12-31/h1-2,5-7,10,15,20-21,35H,3-4,8-9,11-14,16-18H2/t20-,21+
• InChIKey: LPTAPZNMWBDJNR-OYRHEFFESA-N
• XLogP: 5.59
• TPSA: 66.41 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	559.09
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?

The IUPAC name of 7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (CID 164521313) is 7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?

The canonical SMILES for 7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is Fc1c(-c2c(Cl)ccc3ccccc23)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CCC4)nc12.

What is the InChIKey of 7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?

The InChIKey is LPTAPZNMWBDJNR-OYRHEFFESA-N. The full InChI is InChI=1S/C31H32ClFN6O/c32-24-10-7-19-5-1-2-6-22(19)25(24)28-26(33)27-23(15-34-28)29(38-16-20-8-9-21(17-38)35-20)37-30(36-27)40-18-31-11-3-13-39(31)14-4-12-31/h1-2,5-7,10,15,20-21,35H,3-4,8-9,11-14,16-18H2/t20-,21+.

What are the key properties of 7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?

7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine has a molecular weight of 559.09 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164521313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).