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

C39H42BrFN6O3 — CID 165124289

About benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 165124289) has the molecular formula C39H42BrFN6O3 and a molecular weight of 741.71 g/mol. Its IUPAC name is benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 165124289
• Molecular Formula: C39H42BrFN6O3
• Molecular Weight: 741.71 g/mol
• Exact Mass: 740.25
• IUPAC Name: benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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(OC[C@]34CCCN3C[C@@H](F)C4)nc3c1CCN(c1cccc4cccc(Br)c14)C3)C2
• InChI: InChI=1S/C39H42BrFN6O3/c40-32-11-4-9-27-10-5-12-34(35(27)32)44-18-15-31-33(23-44)42-37(50-25-39-16-6-17-46(39)20-28(41)19-39)43-36(31)45-21-29-13-14-30(22-45)47(29)38(48)49-24-26-7-2-1-3-8-26/h1-5,7-12,28-30H,6,13-25H2/t28-,29?,30?,39+/m0/s1
• InChIKey: MJRKXDIBZCSELL-KKEPSCEASA-N
• XLogP: 6.90
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.71
LogP ≤ 5	6.90
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-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 165124289) is benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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(OC[C@]34CCCN3C[C@@H](F)C4)nc3c1CCN(c1cccc4cccc(Br)c14)C3)C2.

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

The InChIKey is MJRKXDIBZCSELL-KKEPSCEASA-N. The full InChI is InChI=1S/C39H42BrFN6O3/c40-32-11-4-9-27-10-5-12-34(35(27)32)44-18-15-31-33(23-44)42-37(50-25-39-16-6-17-46(39)20-28(41)19-39)43-36(31)45-21-29-13-14-30(22-45)47(29)38(48)49-24-26-7-2-1-3-8-26/h1-5,7-12,28-30H,6,13-25H2/t28-,29?,30?,39+/m0/s1.

What are the key properties of benzyl 3-[7-(8-bromonaphthalen-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 741.71 g/mol, XLogP of 6.90, 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-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 165124289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).