4-[2-[2-[(3aS,8aS)-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizin-8-yl]ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol

C35H43FN6O2 — CID 167301042

About 4-[2-[2-[(3aS,8aS)-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizin-8-yl]ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol

4-[2-[2-[(3aS,8aS)-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizin-8-yl]ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol (PubChem CID 167301042) has the molecular formula C35H43FN6O2 and a molecular weight of 598.77 g/mol. Its IUPAC name is 4-[2-[2-[(3aS,8aS)-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizin-8-yl]ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[2-[(3aS,8aS)-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizin-8-yl]ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
• PubChem CID: 167301042
• Molecular Formula: C35H43FN6O2
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.34
• IUPAC Name: 4-[2-[2-[(3aS,8aS)-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizin-8-yl]ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
• SMILES: Oc1cc(N2CCc3c(nc(OCCC4C5CCCN5[C@H]5CCC[C@@H]45)nc3N3CC4CCC(C3)N4)C2)c2c(F)cccc2c1
• InChI: InChI=1S/C35H43FN6O2/c36-28-6-1-4-21-16-24(43)17-32(33(21)28)40-14-11-27-29(20-40)38-35(39-34(27)41-18-22-9-10-23(19-41)37-22)44-15-12-26-25-5-2-7-30(25)42-13-3-8-31(26)42/h1,4,6,16-17,22-23,25-26,30-31,37,43H,2-3,5,7-15,18-20H2/t22?,23?,25-,26?,30-,31?/m0/s1
• InChIKey: OKWGYUBFNZEDGS-NCQWMAJESA-N
• XLogP: 5.01
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[2-[(3aS,8aS)-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizin-8-yl]ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol (CID 167301042) is 4-[2-[2-[(3aS,8aS)-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizin-8-yl]ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[2-[2-[(3aS,8aS)-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizin-8-yl]ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol is Oc1cc(N2CCc3c(nc(OCCC4C5CCCN5[C@H]5CCC[C@@H]45)nc3N3CC4CCC(C3)N4)C2)c2c(F)cccc2c1.

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

The InChIKey is OKWGYUBFNZEDGS-NCQWMAJESA-N. The full InChI is InChI=1S/C35H43FN6O2/c36-28-6-1-4-21-16-24(43)17-32(33(21)28)40-14-11-27-29(20-40)38-35(39-34(27)41-18-22-9-10-23(19-41)37-22)44-15-12-26-25-5-2-7-30(25)42-13-3-8-31(26)42/h1,4,6,16-17,22-23,25-26,30-31,37,43H,2-3,5,7-15,18-20H2/t22?,23?,25-,26?,30-,31?/m0/s1.

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

4-[2-[2-[(3aS,8aS)-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizin-8-yl]ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol has a molecular weight of 598.77 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[(3aS,8aS)-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizin-8-yl]ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol is sourced from PubChem (CID 167301042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).