(1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine

C27H31ClN4O — CID 92858360

About (1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine

(1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine (PubChem CID 92858360) has the molecular formula C27H31ClN4O and a molecular weight of 463.03 g/mol. Its IUPAC name is (1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine.

Molecular Properties

• Compound Name: (1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine
• PubChem CID: 92858360
• Molecular Formula: C27H31ClN4O
• Molecular Weight: 463.03 g/mol
• Exact Mass: 462.22
• IUPAC Name: (1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine
• SMILES: CCN(CC)CCC[C@H](Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12)c1ccncc1
• InChI: InChI=1S/C27H31ClN4O/c1-4-32(5-2)16-6-7-24(19-12-14-29-15-13-19)31-27-22-10-8-20(28)17-26(22)30-25-11-9-21(33-3)18-23(25)27/h8-15,17-18,24H,4-7,16H2,1-3H3,(H,30,31)/t24-/m0/s1
• InChIKey: UWHHGPUJFLEBJQ-DEOSSOPVSA-N
• XLogP: 6.72
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.03
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine?

The IUPAC name of (1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine (CID 92858360) is (1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine.

What is the SMILES notation for (1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine?

The canonical SMILES for (1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine is CCN(CC)CCC[C@H](Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12)c1ccncc1.

What is the InChIKey of (1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine?

The InChIKey is UWHHGPUJFLEBJQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31ClN4O/c1-4-32(5-2)16-6-7-24(19-12-14-29-15-13-19)31-27-22-10-8-20(28)17-26(22)30-25-11-9-21(33-3)18-23(25)27/h8-15,17-18,24H,4-7,16H2,1-3H3,(H,30,31)/t24-/m0/s1.

What are the key properties of (1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine?

(1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine has a molecular weight of 463.03 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-pyridin-4-ylbutane-1,4-diamine is sourced from PubChem (CID 92858360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).