4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol

C35H43FN6O2 — CID 167301067

About 4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol

4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol (PubChem CID 167301067) has the molecular formula C35H43FN6O2 and a molecular weight of 598.77 g/mol. Its IUPAC name is 4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
• PubChem CID: 167301067
• Molecular Formula: C35H43FN6O2
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.34
• IUPAC Name: 4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
• SMILES: Cc1cccc2cc(O)cc(N3CCc4c(nc(OCC56CCCN5[C@H]5CCC[C@@]5(F)C6)nc4N4CC5CCC(C4)N5)C3)c12
• InChI: InChI=1S/C35H43FN6O2/c1-22-5-2-6-23-15-26(43)16-29(31(22)23)40-14-10-27-28(19-40)38-33(39-32(27)41-17-24-8-9-25(18-41)37-24)44-21-34-11-4-13-42(34)30-7-3-12-35(30,36)20-34/h2,5-6,15-16,24-25,30,37,43H,3-4,7-14,17-21H2,1H3/t24?,25?,30-,34?,35+/m0/s1
• InChIKey: VNAWZFSKPOUXKP-HIRCZJFJSA-N
• XLogP: 5.03
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol?

The IUPAC name of 4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol (CID 167301067) is 4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol?

The canonical SMILES for 4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol is Cc1cccc2cc(O)cc(N3CCc4c(nc(OCC56CCCN5[C@H]5CCC[C@@]5(F)C6)nc4N4CC5CCC(C4)N5)C3)c12.

What is the InChIKey of 4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol?

The InChIKey is VNAWZFSKPOUXKP-HIRCZJFJSA-N. The full InChI is InChI=1S/C35H43FN6O2/c1-22-5-2-6-23-15-26(43)16-29(31(22)23)40-14-10-27-28(19-40)38-33(39-32(27)41-17-24-8-9-25(18-41)37-24)44-21-34-11-4-13-42(34)30-7-3-12-35(30,36)20-34/h2,5-6,15-16,24-25,30,37,43H,3-4,7-14,17-21H2,1H3/t24?,25?,30-,34?,35+/m0/s1.

What are the key properties of 4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol?

4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol has a molecular weight of 598.77 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol is sourced from PubChem (CID 167301067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).