4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

C34H42FN5O2 — CID 167179650

About 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (PubChem CID 167179650) has the molecular formula C34H42FN5O2 and a molecular weight of 571.74 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
• PubChem CID: 167179650
• Molecular Formula: C34H42FN5O2
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.33
• IUPAC Name: 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
• SMILES: CCc1cccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4C4C[C@H]5CC[C@@H](C4)N5)C3)c12
• InChI: InChI=1S/C34H42FN5O2/c1-2-21-5-3-6-22-15-27(41)16-30(31(21)22)39-12-9-28-29(19-39)37-33(38-32(28)23-13-25-7-8-26(14-23)36-25)42-20-34-10-4-11-40(34)18-24(35)17-34/h3,5-6,15-16,23-26,36,41H,2,4,7-14,17-20H2,1H3/t23?,24-,25-,26+,34+/m1/s1
• InChIKey: MZRDAOHYRIXRAV-DAACSXNDSA-N
• XLogP: 5.41
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (CID 167179650) is 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4C4C[C@H]5CC[C@@H](C4)N5)C3)c12.

What is the InChIKey of 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?

The InChIKey is MZRDAOHYRIXRAV-DAACSXNDSA-N. The full InChI is InChI=1S/C34H42FN5O2/c1-2-21-5-3-6-22-15-27(41)16-30(31(21)22)39-12-9-28-29(19-39)37-33(38-32(28)23-13-25-7-8-26(14-23)36-25)42-20-34-10-4-11-40(34)18-24(35)17-34/h3,5-6,15-16,23-26,36,41H,2,4,7-14,17-20H2,1H3/t23?,24-,25-,26+,34+/m1/s1.

What are the key properties of 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?

4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol has a molecular weight of 571.74 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 167179650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).