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

C34H40F2N4O4 — CID 170679612

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

(1S,5S,6R)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol (PubChem CID 170679612) has the molecular formula C34H40F2N4O4 and a molecular weight of 606.71 g/mol. Its IUPAC name is (1S,5S,6R)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol.

Molecular Properties

• Compound Name: (1S,5S,6R)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
• PubChem CID: 170679612
• Molecular Formula: C34H40F2N4O4
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.30
• IUPAC Name: (1S,5S,6R)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C[C@H]6C[C@@H](C5)[C@H](O)C6)c4CO3)c12
• InChI: InChI=1S/C34H40F2N4O4/c1-2-24-27(36)5-4-20-10-23(41)11-25(31(20)24)30-12-28-26(17-43-30)32(39-14-19-8-21(15-39)29(42)9-19)38-33(37-28)44-18-34-6-3-7-40(34)16-22(35)13-34/h4-5,10-11,19,21-22,29-30,41-42H,2-3,6-9,12-18H2,1H3/t19-,21-,22+,29+,30?,34-/m0/s1
• InChIKey: NUXDPKWDKGVKLK-MBFUQMTCSA-N
• XLogP: 5.01
• TPSA: 91.18 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	606.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1S,5S,6R)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol (CID 170679612) is (1S,5S,6R)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol.

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

The canonical SMILES for (1S,5S,6R)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol is CCc1c(F)ccc2cc(O)cc(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C[C@H]6C[C@@H](C5)[C@H](O)C6)c4CO3)c12.

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

The InChIKey is NUXDPKWDKGVKLK-MBFUQMTCSA-N. The full InChI is InChI=1S/C34H40F2N4O4/c1-2-24-27(36)5-4-20-10-23(41)11-25(31(20)24)30-12-28-26(17-43-30)32(39-14-19-8-21(15-39)29(42)9-19)38-33(37-28)44-18-34-6-3-7-40(34)16-22(35)13-34/h4-5,10-11,19,21-22,29-30,41-42H,2-3,6-9,12-18H2,1H3/t19-,21-,22+,29+,30?,34-/m0/s1.

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

(1S,5S,6R)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol has a molecular weight of 606.71 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 (1S,5S,6R)-3-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 170679612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).