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

C31H34Cl2N6O — CID 168912492

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

7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,2-d]pyrimidine;hydrochloride (PubChem CID 168912492) has the molecular formula C31H34Cl2N6O and a molecular weight of 577.56 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,2-d]pyrimidine;hydrochloride.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,2-d]pyrimidine;hydrochloride
• PubChem CID: 168912492
• Molecular Formula: C31H34Cl2N6O
• Molecular Weight: 577.56 g/mol
• Exact Mass: 576.22
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,2-d]pyrimidine;hydrochloride
• SMILES: Cl.Clc1cccc2cccc(-c3cnc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3)c12
• InChI: InChI=1S/C31H33ClN6O.ClH/c32-25-8-2-6-20-5-1-7-24(27(20)25)21-15-26-28(33-16-21)29(37-17-22-9-10-23(18-37)34-22)36-30(35-26)39-19-31-11-3-13-38(31)14-4-12-31;/h1-2,5-8,15-16,22-23,34H,3-4,9-14,17-19H2;1H/t22-,23+
• InChIKey: OIDXNBIYMRLUGW-ZJXXCOCUSA-N
• XLogP: 5.87
• 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	577.56
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,2-d]pyrimidine;hydrochloride (CID 168912492) is 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,2-d]pyrimidine;hydrochloride.

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

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,2-d]pyrimidine;hydrochloride is Cl.Clc1cccc2cccc(-c3cnc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3)c12.

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

The InChIKey is OIDXNBIYMRLUGW-ZJXXCOCUSA-N. The full InChI is InChI=1S/C31H33ClN6O.ClH/c32-25-8-2-6-20-5-1-7-24(27(20)25)21-15-26-28(33-16-21)29(37-17-22-9-10-23(18-37)34-22)36-30(35-26)39-19-31-11-3-13-38(31)14-4-12-31;/h1-2,5-8,15-16,22-23,34H,3-4,9-14,17-19H2;1H/t22-,23+;.

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

7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,2-d]pyrimidine;hydrochloride has a molecular weight of 577.56 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,2-d]pyrimidine;hydrochloride is sourced from PubChem (CID 168912492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).