tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate

C32H44ClFN6O6 — CID 170046061

About tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate

tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate (PubChem CID 170046061) has the molecular formula C32H44ClFN6O6 and a molecular weight of 663.19 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
• PubChem CID: 170046061
• Molecular Formula: C32H44ClFN6O6
• Molecular Weight: 663.19 g/mol
• Exact Mass: 662.30
• IUPAC Name: tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
• SMILES: CCOC(=O)COC[C@@H]1CC[C@]2(COc3nc(N4CCC5CC(C4)N(C(=O)OC(C)(C)C)C5)c4cnc(Cl)c(F)c4n3)CCCN12
• InChI: InChI=1S/C32H44ClFN6O6/c1-5-44-24(41)18-43-17-21-7-10-32(9-6-11-40(21)32)19-45-29-36-26-23(14-35-27(33)25(26)34)28(37-29)38-12-8-20-13-22(16-38)39(15-20)30(42)46-31(2,3)4/h14,20-22H,5-13,15-19H2,1-4H3/t20?,21-,22?,32-/m0/s1
• InChIKey: SYJNZHPIYKPYKP-LGPBZIFBSA-N
• XLogP: 4.61
• TPSA: 119.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.19
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate (CID 170046061) is tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate is CCOC(=O)COC[C@@H]1CC[C@]2(COc3nc(N4CCC5CC(C4)N(C(=O)OC(C)(C)C)C5)c4cnc(Cl)c(F)c4n3)CCCN12.

What is the InChIKey of tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate?

The InChIKey is SYJNZHPIYKPYKP-LGPBZIFBSA-N. The full InChI is InChI=1S/C32H44ClFN6O6/c1-5-44-24(41)18-43-17-21-7-10-32(9-6-11-40(21)32)19-45-29-36-26-23(14-35-27(33)25(26)34)28(37-29)38-12-8-20-13-22(16-38)39(15-20)30(42)46-31(2,3)4/h14,20-22H,5-13,15-19H2,1-4H3/t20?,21-,22?,32-/m0/s1.

What are the key properties of tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate?

tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate has a molecular weight of 663.19 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-chloro-2-[[(3S,8S)-3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate is sourced from PubChem (CID 170046061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).