5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C31H32ClN7O — CID 171066454

About 5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066454) has the molecular formula C31H32ClN7O and a molecular weight of 554.10 g/mol. Its IUPAC name is 5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 171066454
• Molecular Formula: C31H32ClN7O
• Molecular Weight: 554.10 g/mol
• Exact Mass: 553.24
• IUPAC Name: 5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc1cnc(-c3ccccc3)c(Cl)c1)c1ccncc12
• InChI: InChI=1S/C31H32ClN7O/c32-27-16-21(19-38-29(27)22-6-2-1-3-7-22)18-35-12-5-4-11-34-14-15-37-31-25-10-13-36-20-26(25)24-9-8-23(30(33)40)17-28(24)39-31/h1-3,6-10,13,16-17,19-20,34-35H,4-5,11-12,14-15,18H2,(H2,33,40)(H,37,39)
• InChIKey: VPRJWPWWURFKID-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 117.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.10
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066454) is 5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

What is the SMILES notation for 5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The canonical SMILES for 5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc1cnc(-c3ccccc3)c(Cl)c1)c1ccncc12.

What is the InChIKey of 5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The InChIKey is VPRJWPWWURFKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O/c32-27-16-21(19-38-29(27)22-6-2-1-3-7-22)18-35-12-5-4-11-34-14-15-37-31-25-10-13-36-20-26(25)24-9-8-23(30(33)40)17-28(24)39-31/h1-3,6-10,13,16-17,19-20,34-35H,4-5,11-12,14-15,18H2,(H2,33,40)(H,37,39).

What are the key properties of 5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 554.10 g/mol, XLogP of 5.17, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(5-chloro-6-phenyl-3-pyridinyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).