methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate

C38H37ClN6O5 — CID 171066315

About methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate

methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 171066315) has the molecular formula C38H37ClN6O5 and a molecular weight of 693.20 g/mol. Its IUPAC name is methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate
• PubChem CID: 171066315
• Molecular Formula: C38H37ClN6O5
• Molecular Weight: 693.20 g/mol
• Exact Mass: 692.25
• IUPAC Name: methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)nc(NCCc1nc(CCN(Cc3ccc(-c4ccccc4)c(Cl)c3)C(=O)OC(C)(C)C)no1)c1ccncc12
• InChI: InChI=1S/C38H37ClN6O5/c1-38(2,3)49-37(47)45(23-24-10-12-27(31(39)20-24)25-8-6-5-7-9-25)19-16-33-43-34(50-44-33)15-18-41-35-29-14-17-40-22-30(29)28-13-11-26(36(46)48-4)21-32(28)42-35/h5-14,17,20-22H,15-16,18-19,23H2,1-4H3,(H,41,42)
• InChIKey: IDODIFLGIBNUHL-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 132.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.20
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate?

The IUPAC name of methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate (CID 171066315) is methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate.

What is the SMILES notation for methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate?

The canonical SMILES for methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate is COC(=O)c1ccc2c(c1)nc(NCCc1nc(CCN(Cc3ccc(-c4ccccc4)c(Cl)c3)C(=O)OC(C)(C)C)no1)c1ccncc12.

What is the InChIKey of methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate?

The InChIKey is IDODIFLGIBNUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN6O5/c1-38(2,3)49-37(47)45(23-24-10-12-27(31(39)20-24)25-8-6-5-7-9-25)19-16-33-43-34(50-44-33)15-18-41-35-29-14-17-40-22-30(29)28-13-11-26(36(46)48-4)21-32(28)42-35/h5-14,17,20-22H,15-16,18-19,23H2,1-4H3,(H,41,42).

What are the key properties of methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate?

methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 693.20 g/mol, XLogP of 7.91, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[3-[2-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 171066315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).