methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate

C39H50N6O8 — CID 156736961

About methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate

methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate (PubChem CID 156736961) has the molecular formula C39H50N6O8 and a molecular weight of 730.86 g/mol. Its IUPAC name is methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate
• PubChem CID: 156736961
• Molecular Formula: C39H50N6O8
• Molecular Weight: 730.86 g/mol
• Exact Mass: 730.37
• IUPAC Name: methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate
• SMILES: CCn1c2c(c3cc(-c4cnc(C/C(=N/C(=O)OC(C)(C)C)C(O)N5CCC[C@@H](C(=O)OC)N5)o4)ccc31)C(C(C)(C)CO)[C@H](OC)c1ncccc1-2
• InChI: InChI=1S/C39H50N6O8/c1-9-44-27-15-14-22(18-24(27)30-31(39(5,6)21-46)34(50-7)32-23(33(30)44)12-10-16-40-32)28-20-41-29(52-28)19-26(42-37(49)53-38(2,3)4)35(47)45-17-11-13-25(43-45)36(48)51-8/h10,12,14-16,18,20,25,31,34-35,43,46-47H,9,11,13,17,19,21H2,1-8H3/b42-26-/t25-,31?,34-,35?/m0/s1
• InChIKey: WAVTXHVWPOTRQH-MLUOZPLLSA-N
• XLogP: 5.56
• TPSA: 173.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.86
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate?

The IUPAC name of methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate (CID 156736961) is methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate.

What is the SMILES notation for methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate?

The canonical SMILES for methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate is CCn1c2c(c3cc(-c4cnc(C/C(=N/C(=O)OC(C)(C)C)C(O)N5CCC[C@@H](C(=O)OC)N5)o4)ccc31)C(C(C)(C)CO)[C@H](OC)c1ncccc1-2.

What is the InChIKey of methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate?

The InChIKey is WAVTXHVWPOTRQH-MLUOZPLLSA-N. The full InChI is InChI=1S/C39H50N6O8/c1-9-44-27-15-14-22(18-24(27)30-31(39(5,6)21-46)34(50-7)32-23(33(30)44)12-10-16-40-32)28-20-41-29(52-28)19-26(42-37(49)53-38(2,3)4)35(47)45-17-11-13-25(43-45)36(48)51-8/h10,12,14-16,18,20,25,31,34-35,43,46-47H,9,11,13,17,19,21H2,1-8H3/b42-26-/t25-,31?,34-,35?/m0/s1.

What are the key properties of methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate?

methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate has a molecular weight of 730.86 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-1-[(2Z)-3-[5-[(5S)-11-ethyl-6-(1-hydroxy-2-methylpropan-2-yl)-5-methoxy-5,6-dihydropyrido[3,2-a]carbazol-8-yl]-1,3-oxazol-2-yl]-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]propyl]diazinane-3-carboxylate is sourced from PubChem (CID 156736961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).