5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C29H32ClN5O2 — CID 164915010

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

5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915010) has the molecular formula C29H32ClN5O2 and a molecular weight of 518.06 g/mol. Its IUPAC name is 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164915010
• Molecular Formula: C29H32ClN5O2
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.22
• IUPAC Name: 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(C3CC3)c(Cl)c1)c1ccncc12
• InChI: InChI=1S/C29H32ClN5O2/c30-26-15-19(3-7-22(26)20-4-5-20)17-32-10-1-2-13-37-14-12-34-29-24-9-11-33-18-25(24)23-8-6-21(28(31)36)16-27(23)35-29/h3,6-9,11,15-16,18,20,32H,1-2,4-5,10,12-14,17H2,(H2,31,36)(H,34,35)
• InChIKey: VPCMAPSJWQZILZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 102.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915010) is 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

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

The canonical SMILES for 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(C3CC3)c(Cl)c1)c1ccncc12.

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

The InChIKey is VPCMAPSJWQZILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O2/c30-26-15-19(3-7-22(26)20-4-5-20)17-32-10-1-2-13-37-14-12-34-29-24-9-11-33-18-25(24)23-8-6-21(28(31)36)16-27(23)35-29/h3,6-9,11,15-16,18,20,32H,1-2,4-5,10,12-14,17H2,(H2,31,36)(H,34,35).

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

5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 518.06 g/mol, XLogP of 5.41, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(3-chloro-4-cyclopropylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).