3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C42H37F2N7O8 — CID 170320509

About 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 170320509) has the molecular formula C42H37F2N7O8 and a molecular weight of 805.80 g/mol. Its IUPAC name is 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 170320509
• Molecular Formula: C42H37F2N7O8
• Molecular Weight: 805.80 g/mol
• Exact Mass: 805.27
• IUPAC Name: 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)O)nc(OC[C@@]56CCCN5[C@H](COC(=O)Oc5ccc([N+](=O)[O-])cc5)CC6)nc4c3F)c12
• InChI: InChI=1S/C42H37F2N7O8/c1-2-30-33(43)14-7-24-5-3-6-31(34(24)30)36-35(44)37-32(19-45-36)38(48-20-26-8-9-27(21-48)50(26)40(52)53)47-39(46-37)58-23-42-16-4-18-49(42)28(15-17-42)22-57-41(54)59-29-12-10-25(11-13-29)51(55)56/h1,3,5-7,10-14,19,26-28H,4,8-9,15-18,20-23H2,(H,52,53)/t26?,27?,28-,42-/m0/s1
• InChIKey: NXJMOXXRNXSUMC-FAFDIDGFSA-N
• XLogP: 6.94
• TPSA: 173.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.80
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 170320509) is 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)O)nc(OC[C@@]56CCCN5[C@H](COC(=O)Oc5ccc([N+](=O)[O-])cc5)CC6)nc4c3F)c12.

What is the InChIKey of 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is NXJMOXXRNXSUMC-FAFDIDGFSA-N. The full InChI is InChI=1S/C42H37F2N7O8/c1-2-30-33(43)14-7-24-5-3-6-31(34(24)30)36-35(44)37-32(19-45-36)38(48-20-26-8-9-27(21-48)50(26)40(52)53)47-39(46-37)58-23-42-16-4-18-49(42)28(15-17-42)22-57-41(54)59-29-12-10-25(11-13-29)51(55)56/h1,3,5-7,10-14,19,26-28H,4,8-9,15-18,20-23H2,(H,52,53)/t26?,27?,28-,42-/m0/s1.

What are the key properties of 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 805.80 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 170320509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).