ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate

C38H44F3N5O9 — CID 144571245

About ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate

ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate (PubChem CID 144571245) has the molecular formula C38H44F3N5O9 and a molecular weight of 771.79 g/mol. Its IUPAC name is ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate
• PubChem CID: 144571245
• Molecular Formula: C38H44F3N5O9
• Molecular Weight: 771.79 g/mol
• Exact Mass: 771.31
• IUPAC Name: ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate
• SMILES: CCOC(=O)[C@@]12C=C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CC(=O)c4c(c(C(F)(F)F)nc5ccc(OC)nc45)O3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C38H44F3N5O9/c1-6-53-33(50)37-17-16-21(37)12-10-8-7-9-11-13-23(43-34(51)55-35(2,3)4)32(49)46-20-36(18-24(46)31(48)45-37)19-25(47)27-28-22(14-15-26(44-28)52-5)42-30(29(27)54-36)38(39,40)41/h10,12,14-17,21,23-24H,6-9,11,13,18-20H2,1-5H3,(H,43,51)(H,45,48)/b12-10-/t21-,23+,24+,36+,37-/m1/s1
• InChIKey: RJRVRFYHZGHBHK-WKGGEACESA-N
• XLogP: 4.98
• TPSA: 175.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.79
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate?

The IUPAC name of ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate (CID 144571245) is ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate.

What is the SMILES notation for ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate?

The canonical SMILES for ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate is CCOC(=O)[C@@]12C=C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CC(=O)c4c(c(C(F)(F)F)nc5ccc(OC)nc45)O3)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate?

The InChIKey is RJRVRFYHZGHBHK-WKGGEACESA-N. The full InChI is InChI=1S/C38H44F3N5O9/c1-6-53-33(50)37-17-16-21(37)12-10-8-7-9-11-13-23(43-34(51)55-35(2,3)4)32(49)46-20-36(18-24(46)31(48)45-37)19-25(47)27-28-22(14-15-26(44-28)52-5)42-30(29(27)54-36)38(39,40)41/h10,12,14-17,21,23-24H,6-9,11,13,18-20H2,1-5H3,(H,43,51)(H,45,48)/b12-10-/t21-,23+,24+,36+,37-/m1/s1.

What are the key properties of ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate?

ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate has a molecular weight of 771.79 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate is sourced from PubChem (CID 144571245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).