4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol

C42H39N3O2 — CID 151637427

About 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol

4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 151637427) has the molecular formula C42H39N3O2 and a molecular weight of 617.79 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
• PubChem CID: 151637427
• Molecular Formula: C42H39N3O2
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.30
• IUPAC Name: 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
• SMILES: COc1ncc(-c2ccc(C)c3cc4ccccc4nc23)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
• InChI: InChI=1S/C42H39N3O2/c1-28-21-22-34(40-35(28)25-31-16-9-11-20-38(31)44-40)32-26-36(41(47-4)43-27-32)39(30-14-6-5-7-15-30)42(46,23-24-45(2)3)37-19-12-17-29-13-8-10-18-33(29)37/h5-22,25-27,39,46H,23-24H2,1-4H3
• InChIKey: QRUNBTGCZVUEBN-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?

The IUPAC name of 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 151637427) is 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.

What is the SMILES notation for 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?

The canonical SMILES for 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1ncc(-c2ccc(C)c3cc4ccccc4nc23)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.

What is the InChIKey of 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?

The InChIKey is QRUNBTGCZVUEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O2/c1-28-21-22-34(40-35(28)25-31-16-9-11-20-38(31)44-40)32-26-36(41(47-4)43-27-32)39(30-14-6-5-7-15-30)42(46,23-24-45(2)3)37-19-12-17-29-13-8-10-18-33(29)37/h5-22,25-27,39,46H,23-24H2,1-4H3.

What are the key properties of 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?

4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 617.79 g/mol, XLogP of 8.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 151637427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).