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

C30H31N5O3 — CID 164914998

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

5-[2-[4-[(3-cyano-4-cyclopropylphenyl)methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164914998) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-[2-[4-[(3-cyano-4-cyclopropylphenyl)methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[(3-cyano-4-cyclopropylphenyl)methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164914998
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: 5-[2-[4-[(3-cyano-4-cyclopropylphenyl)methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: N#Cc1cc(CNCCCCOCCOc2nc3cc(C(N)=O)ccc3c3cnccc23)ccc1C1CC1
• InChI: InChI=1S/C30H31N5O3/c31-17-23-15-20(3-7-24(23)21-4-5-21)18-33-10-1-2-12-37-13-14-38-30-26-9-11-34-19-27(26)25-8-6-22(29(32)36)16-28(25)35-30/h3,6-9,11,15-16,19,21,33H,1-2,4-5,10,12-14,18H2,(H2,32,36)
• InChIKey: CKDCFGNOHLPEKW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 123.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
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-[(3-cyano-4-cyclopropylphenyl)methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[(3-cyano-4-cyclopropylphenyl)methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164914998) is 5-[2-[4-[(3-cyano-4-cyclopropylphenyl)methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.

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

The canonical SMILES for 5-[2-[4-[(3-cyano-4-cyclopropylphenyl)methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is N#Cc1cc(CNCCCCOCCOc2nc3cc(C(N)=O)ccc3c3cnccc23)ccc1C1CC1.

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

The InChIKey is CKDCFGNOHLPEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c31-17-23-15-20(3-7-24(23)21-4-5-21)18-33-10-1-2-12-37-13-14-38-30-26-9-11-34-19-27(26)25-8-6-22(29(32)36)16-28(25)35-30/h3,6-9,11,15-16,19,21,33H,1-2,4-5,10,12-14,18H2,(H2,32,36).

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

5-[2-[4-[(3-cyano-4-cyclopropylphenyl)methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(3-cyano-4-cyclopropylphenyl)methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164914998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).