ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine

C30H40N4O3 — CID 144986850

About ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine

ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine (PubChem CID 144986850) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine.

Molecular Properties

• Compound Name: ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine
• PubChem CID: 144986850
• Molecular Formula: C30H40N4O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.31
• IUPAC Name: ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine
• SMILES: CC.CN(c1ccc(N2CCOCC2)cc1)c1ccc2c(c1)CCCC2.CNc1cnccc1C(=O)O
• InChI: InChI=1S/C21H26N2O.C7H8N2O2.C2H6/c1-22(21-7-6-17-4-2-3-5-18(17)16-21)19-8-10-20(11-9-19)23-12-14-24-15-13-23;1-8-6-4-9-3-2-5(6)7(10)11;1-2/h6-11,16H,2-5,12-15H2,1H3;2-4,8H,1H3,(H,10,11);1-2H3
• InChIKey: ZUIXUZOSHDFBPQ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine?

The IUPAC name of ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine (CID 144986850) is ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine.

What is the SMILES notation for ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine?

The canonical SMILES for ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine is CC.CN(c1ccc(N2CCOCC2)cc1)c1ccc2c(c1)CCCC2.CNc1cnccc1C(=O)O.

What is the InChIKey of ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine?

The InChIKey is ZUIXUZOSHDFBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O.C7H8N2O2.C2H6/c1-22(21-7-6-17-4-2-3-5-18(17)16-21)19-8-10-20(11-9-19)23-12-14-24-15-13-23;1-8-6-4-9-3-2-5(6)7(10)11;1-2/h6-11,16H,2-5,12-15H2,1H3;2-4,8H,1H3,(H,10,11);1-2H3.

What are the key properties of ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine?

ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine has a molecular weight of 504.68 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 144986850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).