tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C37H36F2N6O7S — CID 165162959

About tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 165162959) has the molecular formula C37H36F2N6O7S and a molecular weight of 746.79 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 165162959
• Molecular Formula: C37H36F2N6O7S
• Molecular Weight: 746.79 g/mol
• Exact Mass: 746.23
• IUPAC Name: tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCCNC(=O)c3cccc(S(=O)(=O)F)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc13)C2
• InChI: InChI=1S/C37H36F2N6O7S/c1-37(2,3)52-36(48)45-23-11-12-24(45)20-44(19-23)33-29-18-41-31(28-17-25(46)15-21-7-4-5-10-27(21)28)30(38)32(29)42-35(43-33)51-14-13-40-34(47)22-8-6-9-26(16-22)53(39,49)50/h4-10,15-18,23-24,46H,11-14,19-20H2,1-3H3,(H,40,47)/t23-,24+
• InChIKey: AGBCXEZEHWYXTJ-PSWAGMNNSA-N
• XLogP: 5.74
• TPSA: 164.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.79
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 165162959) is tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCCNC(=O)c3cccc(S(=O)(=O)F)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc13)C2.

What is the InChIKey of tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is AGBCXEZEHWYXTJ-PSWAGMNNSA-N. The full InChI is InChI=1S/C37H36F2N6O7S/c1-37(2,3)52-36(48)45-23-11-12-24(45)20-44(19-23)33-29-18-41-31(28-17-25(46)15-21-7-4-5-10-27(21)28)30(38)32(29)42-35(43-33)51-14-13-40-34(47)22-8-6-9-26(16-22)53(39,49)50/h4-10,15-18,23-24,46H,11-14,19-20H2,1-3H3,(H,40,47)/t23-,24+.

What are the key properties of tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 746.79 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 165162959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).