tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

C42H50ClF2N5O5 — CID 170561510

About tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 170561510) has the molecular formula C42H50ClF2N5O5 and a molecular weight of 778.34 g/mol. Its IUPAC name is tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
• PubChem CID: 170561510
• Molecular Formula: C42H50ClF2N5O5
• Molecular Weight: 778.34 g/mol
• Exact Mass: 777.35
• IUPAC Name: tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
• SMILES: CCc1cccc2cc(OCOC)cc(-c3c(Cl)cc4c(N5CC[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C42H50ClF2N5O5/c1-6-25-9-7-10-26-17-30(54-24-52-5)18-31(34(25)26)35-33(43)19-32-37(36(35)45)46-39(53-23-42-14-8-15-49(42)21-27(44)20-42)47-38(32)48-16-13-28-11-12-29(22-48)50(28)40(51)55-41(2,3)4/h7,9-10,17-19,27-29H,6,8,11-16,20-24H2,1-5H3/t27-,28-,29+,42+/m1/s1
• InChIKey: PSLQCABQMDMTBP-QIVFSAGJSA-N
• XLogP: 8.72
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.34
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
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 tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (CID 170561510) is tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is CCc1cccc2cc(OCOC)cc(-c3c(Cl)cc4c(N5CC[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

The InChIKey is PSLQCABQMDMTBP-QIVFSAGJSA-N. The full InChI is InChI=1S/C42H50ClF2N5O5/c1-6-25-9-7-10-26-17-30(54-24-52-5)18-31(34(25)26)35-33(43)19-32-37(36(35)45)46-39(53-23-42-14-8-15-49(42)21-27(44)20-42)47-38(32)48-16-13-28-11-12-29(22-48)50(28)40(51)55-41(2,3)4/h7,9-10,17-19,27-29H,6,8,11-16,20-24H2,1-5H3/t27-,28-,29+,42+/m1/s1.

What are the key properties of tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 778.34 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 170561510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).