tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C39H44FN7O4 — CID 162462933

About tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 162462933) has the molecular formula C39H44FN7O4 and a molecular weight of 693.82 g/mol. Its IUPAC name is tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 162462933
• Molecular Formula: C39H44FN7O4
• Molecular Weight: 693.82 g/mol
• Exact Mass: 693.34
• IUPAC Name: tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: COCOc1cc(-c2c(/C=C/C#N)cc3c(N[C@@H]4[C@@H]5C[C@H]4N(C(=O)OC(C)(C)C)C5)c(N)c(N4CC(N(C)C)C4)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C39H44FN7O4/c1-39(2,3)51-38(48)47-18-24-16-30(47)34(24)43-36-29-15-23(11-9-13-41)31(28-17-26(50-21-49-6)14-22-10-7-8-12-27(22)28)32(40)35(29)44-37(33(36)42)46-19-25(20-46)45(4)5/h7-12,14-15,17,24-25,30,34H,16,18-21,42H2,1-6H3,(H,43,44)/b11-9+/t24-,30-,34-/m1/s1
• InChIKey: ZQQFTQHRJROELK-RFSWNMQASA-N
• XLogP: 6.47
• TPSA: 129.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.82
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 162462933) is tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is COCOc1cc(-c2c(/C=C/C#N)cc3c(N[C@@H]4[C@@H]5C[C@H]4N(C(=O)OC(C)(C)C)C5)c(N)c(N4CC(N(C)C)C4)nc3c2F)c2ccccc2c1.

What is the InChIKey of tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is ZQQFTQHRJROELK-RFSWNMQASA-N. The full InChI is InChI=1S/C39H44FN7O4/c1-39(2,3)51-38(48)47-18-24-16-30(47)34(24)43-36-29-15-23(11-9-13-41)31(28-17-26(50-21-49-6)14-22-10-7-8-12-27(22)28)32(40)35(29)44-37(33(36)42)46-19-25(20-46)45(4)5/h7-12,14-15,17,24-25,30,34H,16,18-21,42H2,1-6H3,(H,43,44)/b11-9+/t24-,30-,34-/m1/s1.

What are the key properties of tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 693.82 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R,5R)-5-[[3-amino-6-[(E)-2-cyanoethenyl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 162462933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).