methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate

C29H34N4O3 — CID 118598202

About methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate

methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (PubChem CID 118598202) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
• PubChem CID: 118598202
• Molecular Formula: C29H34N4O3
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.26
• IUPAC Name: methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccncc1NC[C@@H]1CCCc2cc(N(C)c3ccc(N4CCOCC4)cc3)ccc21
• InChI: InChI=1S/C29H34N4O3/c1-32(23-6-8-24(9-7-23)33-14-16-36-17-15-33)25-10-11-26-21(18-25)4-3-5-22(26)19-31-28-20-30-13-12-27(28)29(34)35-2/h6-13,18,20,22,31H,3-5,14-17,19H2,1-2H3/t22-/m0/s1
• InChIKey: HZSSACVRZOVUSL-QFIPXVFZSA-N
• XLogP: 5.00
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?

The IUPAC name of methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (CID 118598202) is methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.

What is the SMILES notation for methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?

The canonical SMILES for methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is COC(=O)c1ccncc1NC[C@@H]1CCCc2cc(N(C)c3ccc(N4CCOCC4)cc3)ccc21.

What is the InChIKey of methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?

The InChIKey is HZSSACVRZOVUSL-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-32(23-6-8-24(9-7-23)33-14-16-36-17-15-33)25-10-11-26-21(18-25)4-3-5-22(26)19-31-28-20-30-13-12-27(28)29(34)35-2/h6-13,18,20,22,31H,3-5,14-17,19H2,1-2H3/t22-/m0/s1.

What are the key properties of methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?

methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 118598202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).