4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol

C34H40BrFN6O2 — CID 167301551

About 4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol

4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol (PubChem CID 167301551) has the molecular formula C34H40BrFN6O2 and a molecular weight of 663.64 g/mol. Its IUPAC name is 4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol
• PubChem CID: 167301551
• Molecular Formula: C34H40BrFN6O2
• Molecular Weight: 663.64 g/mol
• Exact Mass: 662.24
• IUPAC Name: 4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol
• SMILES: Oc1cc(N2CCc3c(nc(OC[C@]45C[C@H](F)CN4[C@H]4CCC[C@H]4C5)nc3N3CC4CCC(C3)N4)C2)c2c(Br)cccc2c1
• InChI: InChI=1S/C34H40BrFN6O2/c35-27-5-1-3-20-11-25(43)12-30(31(20)27)40-10-9-26-28(18-40)38-33(39-32(26)41-16-23-7-8-24(17-41)37-23)44-19-34-13-21-4-2-6-29(21)42(34)15-22(36)14-34/h1,3,5,11-12,21-24,29,37,43H,2,4,6-10,13-19H2/t21-,22-,23?,24?,29-,34-/m0/s1
• InChIKey: GBICVCSDPGVFKU-GNLQGPOQSA-N
• XLogP: 5.34
• 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	663.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol?

The IUPAC name of 4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol (CID 167301551) is 4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol?

The canonical SMILES for 4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol is Oc1cc(N2CCc3c(nc(OC[C@]45C[C@H](F)CN4[C@H]4CCC[C@H]4C5)nc3N3CC4CCC(C3)N4)C2)c2c(Br)cccc2c1.

What is the InChIKey of 4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol?

The InChIKey is GBICVCSDPGVFKU-GNLQGPOQSA-N. The full InChI is InChI=1S/C34H40BrFN6O2/c35-27-5-1-3-20-11-25(43)12-30(31(20)27)40-10-9-26-28(18-40)38-33(39-32(26)41-16-23-7-8-24(17-41)37-23)44-19-34-13-21-4-2-6-29(21)42(34)15-22(36)14-34/h1,3,5,11-12,21-24,29,37,43H,2,4,6-10,13-19H2/t21-,22-,23?,24?,29-,34-/m0/s1.

What are the key properties of 4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol?

4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol has a molecular weight of 663.64 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol is sourced from PubChem (CID 167301551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).