tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate

C32H40FN5O4 — CID 177174210

About tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 177174210) has the molecular formula C32H40FN5O4 and a molecular weight of 577.70 g/mol. Its IUPAC name is tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 177174210
• Molecular Formula: C32H40FN5O4
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.31
• IUPAC Name: tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
• SMILES: COc1cc2nc(-c3ccc(OCC4CN(C(=O)OC(C)(C)C)C4)nc3)cc(N3C[C@H]4CN(C)CC[C@H]4C3)c2cc1F
• InChI: InChI=1S/C32H40FN5O4/c1-32(2,3)42-31(39)38-14-20(15-38)19-41-30-7-6-21(13-34-30)26-11-28(24-10-25(33)29(40-5)12-27(24)35-26)37-17-22-8-9-36(4)16-23(22)18-37/h6-7,10-13,20,22-23H,8-9,14-19H2,1-5H3/t22-,23+/m0/s1
• InChIKey: DFVZQUZZITZGHL-XZOQPEGZSA-N
• XLogP: 5.08
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 177174210) is tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate is COc1cc2nc(-c3ccc(OCC4CN(C(=O)OC(C)(C)C)C4)nc3)cc(N3C[C@H]4CN(C)CC[C@H]4C3)c2cc1F.

What is the InChIKey of tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is DFVZQUZZITZGHL-XZOQPEGZSA-N. The full InChI is InChI=1S/C32H40FN5O4/c1-32(2,3)42-31(39)38-14-20(15-38)19-41-30-7-6-21(13-34-30)26-11-28(24-10-25(33)29(40-5)12-27(24)35-26)37-17-22-8-9-36(4)16-23(22)18-37/h6-7,10-13,20,22-23H,8-9,14-19H2,1-5H3/t22-,23+/m0/s1.

What are the key properties of tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate?

tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 577.70 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 177174210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).