methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate

C29H29ClF3N3O5 — CID 175503636

About methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate

methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 175503636) has the molecular formula C29H29ClF3N3O5 and a molecular weight of 592.01 g/mol. Its IUPAC name is methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate
• PubChem CID: 175503636
• Molecular Formula: C29H29ClF3N3O5
• Molecular Weight: 592.01 g/mol
• Exact Mass: 591.17
• IUPAC Name: methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)nc(OC(C)COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12
• InChI: InChI=1S/C29H29ClF3N3O5/c1-18(17-39-12-4-3-10-34-15-19-5-8-26(24(30)13-19)41-29(31,32)33)40-27-22-9-11-35-16-23(22)21-7-6-20(28(37)38-2)14-25(21)36-27/h5-9,11,13-14,16,18,34H,3-4,10,12,15,17H2,1-2H3
• InChIKey: CVAPKJFHFNAYNX-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 91.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.01
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate?

The IUPAC name of methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate (CID 175503636) is methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate.

What is the SMILES notation for methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate?

The canonical SMILES for methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate is COC(=O)c1ccc2c(c1)nc(OC(C)COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12.

What is the InChIKey of methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate?

The InChIKey is CVAPKJFHFNAYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N3O5/c1-18(17-39-12-4-3-10-34-15-19-5-8-26(24(30)13-19)41-29(31,32)33)40-27-22-9-11-35-16-23(22)21-7-6-20(28(37)38-2)14-25(21)36-27/h5-9,11,13-14,16,18,34H,3-4,10,12,15,17H2,1-2H3.

What are the key properties of methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate?

methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 592.01 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 175503636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).