tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate

C40H46F2N6O5 — CID 166550510

About tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate

tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate (PubChem CID 166550510) has the molecular formula C40H46F2N6O5 and a molecular weight of 728.84 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate
• PubChem CID: 166550510
• Molecular Formula: C40H46F2N6O5
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.35
• IUPAC Name: tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCCC[C@H](NC(=O)OC(C)(C)C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C40H46F2N6O5/c1-6-28-31(41)13-12-25-19-27(52-24-50-5)20-29(32(25)28)34-33(42)35-30(21-43-34)36(46-37(45-35)51-23-40-14-9-17-48(40)18-10-15-40)47-16-8-7-11-26(22-47)44-38(49)53-39(2,3)4/h1,12-13,19-21,26H,7-11,14-18,22-24H2,2-5H3,(H,44,49)/t26-/m0/s1
• InChIKey: AMRSKADNYDSDQN-SANMLTNESA-N
• XLogP: 6.98
• TPSA: 111.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate (CID 166550510) is tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate is C#Cc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCCC[C@H](NC(=O)OC(C)(C)C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate?

The InChIKey is AMRSKADNYDSDQN-SANMLTNESA-N. The full InChI is InChI=1S/C40H46F2N6O5/c1-6-28-31(41)13-12-25-19-27(52-24-50-5)20-29(32(25)28)34-33(42)35-30(21-43-34)36(46-37(45-35)51-23-40-14-9-17-48(40)18-10-15-40)47-16-8-7-11-26(22-47)44-38(49)53-39(2,3)4/h1,12-13,19-21,26H,7-11,14-18,22-24H2,2-5H3,(H,44,49)/t26-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate?

tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate has a molecular weight of 728.84 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate is sourced from PubChem (CID 166550510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).