benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C39H43BrN6O3 — CID 165124286

About benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 165124286) has the molecular formula C39H43BrN6O3 and a molecular weight of 723.72 g/mol. Its IUPAC name is benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 165124286
• Molecular Formula: C39H43BrN6O3
• Molecular Weight: 723.72 g/mol
• Exact Mass: 722.26
• IUPAC Name: benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: O=C(OCc1ccccc1)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c1CCN(c1cccc4cccc(Br)c14)C3)C2
• InChI: InChI=1S/C39H43BrN6O3/c40-32-12-4-10-28-11-5-13-34(35(28)32)43-21-16-31-33(24-43)41-37(49-26-39-17-6-19-45(39)20-7-18-39)42-36(31)44-22-29-14-15-30(23-44)46(29)38(47)48-25-27-8-2-1-3-9-27/h1-5,8-13,29-30H,6-7,14-26H2
• InChIKey: SHSKKODHIVGCMR-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.72
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 165124286) is benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is O=C(OCc1ccccc1)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c1CCN(c1cccc4cccc(Br)c14)C3)C2.

What is the InChIKey of benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is SHSKKODHIVGCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43BrN6O3/c40-32-12-4-10-28-11-5-13-34(35(28)32)43-21-16-31-33(24-43)41-37(49-26-39-17-6-19-45(39)20-7-18-39)42-36(31)44-22-29-14-15-30(23-44)46(29)38(47)48-25-27-8-2-1-3-9-27/h1-5,8-13,29-30H,6-7,14-26H2.

What are the key properties of benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 723.72 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 165124286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).