4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C34H44N6 — CID 163223090

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 163223090) has the molecular formula C34H44N6 and a molecular weight of 536.77 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 163223090
• Molecular Formula: C34H44N6
• Molecular Weight: 536.77 g/mol
• Exact Mass: 536.36
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: CCc1cccc2cccc(N3CCc4c(nc(CCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)c12
• InChI: InChI=1S/C34H44N6/c1-2-24-7-3-8-25-9-4-10-30(32(24)25)38-20-14-28-29(23-38)36-31(13-17-34-15-5-18-40(34)19-6-16-34)37-33(28)39-21-26-11-12-27(22-39)35-26/h3-4,7-10,26-27,35H,2,5-6,11-23H2,1H3
• InChIKey: LAVRECATWAFELR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 47.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.77
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 163223090) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CCc1cccc2cccc(N3CCc4c(nc(CCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is LAVRECATWAFELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6/c1-2-24-7-3-8-25-9-4-10-30(32(24)25)38-20-14-28-29(23-38)36-31(13-17-34-15-5-18-40(34)19-6-16-34)37-33(28)39-21-26-11-12-27(22-39)35-26/h3-4,7-10,26-27,35H,2,5-6,11-23H2,1H3.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 536.77 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 163223090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).