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

C34H36BrF2N5O4 — CID 176890153

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

(1R,5R,6R)-3-[7-[4-bromo-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol (PubChem CID 176890153) has the molecular formula C34H36BrF2N5O4 and a molecular weight of 696.59 g/mol. Its IUPAC name is (1R,5R,6R)-3-[7-[4-bromo-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol.

Molecular Properties

• Compound Name: (1R,5R,6R)-3-[7-[4-bromo-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
• PubChem CID: 176890153
• Molecular Formula: C34H36BrF2N5O4
• Molecular Weight: 696.59 g/mol
• Exact Mass: 695.19
• IUPAC Name: (1R,5R,6R)-3-[7-[4-bromo-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
• SMILES: COCOc1cc(-c2ncc3c(N4C[C@@H]5C[C@H](C4)[C@H](O)C5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2ccccc2c1Br
• InChI: InChI=1S/C34H36BrF2N5O4/c1-44-18-46-27-11-24(22-5-2-3-6-23(22)28(27)35)30-29(37)31-25(13-38-30)32(41-14-19-9-20(15-41)26(43)10-19)40-33(39-31)45-17-34-7-4-8-42(34)16-21(36)12-34/h2-3,5-6,11,13,19-21,26,43H,4,7-10,12,14-18H2,1H3/t19-,20-,21-,26-,34+/m1/s1
• InChIKey: AUCNVDNHTMYSLJ-OHDPSQSKSA-N
• XLogP: 5.89
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.59
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R,5R,6R)-3-[7-[4-bromo-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol (CID 176890153) is (1R,5R,6R)-3-[7-[4-bromo-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol.

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

The canonical SMILES for (1R,5R,6R)-3-[7-[4-bromo-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol is COCOc1cc(-c2ncc3c(N4C[C@@H]5C[C@H](C4)[C@H](O)C5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2ccccc2c1Br.

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

The InChIKey is AUCNVDNHTMYSLJ-OHDPSQSKSA-N. The full InChI is InChI=1S/C34H36BrF2N5O4/c1-44-18-46-27-11-24(22-5-2-3-6-23(22)28(27)35)30-29(37)31-25(13-38-30)32(41-14-19-9-20(15-41)26(43)10-19)40-33(39-31)45-17-34-7-4-8-42(34)16-21(36)12-34/h2-3,5-6,11,13,19-21,26,43H,4,7-10,12,14-18H2,1H3/t19-,20-,21-,26-,34+/m1/s1.

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

(1R,5R,6R)-3-[7-[4-bromo-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol has a molecular weight of 696.59 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6R)-3-[7-[4-bromo-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 176890153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).