methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate

C30H35N3O2 — CID 146968711

About methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate

methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate (PubChem CID 146968711) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
• PubChem CID: 146968711
• Molecular Formula: C30H35N3O2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.27
• IUPAC Name: methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccncc1CC[C@@H]1CCCc2cc(N(C)c3ccc(N4CCCC4)cc3)ccc21
• InChI: InChI=1S/C30H35N3O2/c1-32(25-10-12-26(13-11-25)33-18-3-4-19-33)27-14-15-28-22(6-5-7-23(28)20-27)8-9-24-21-31-17-16-29(24)30(34)35-2/h10-17,20-22H,3-9,18-19H2,1-2H3/t22-/m0/s1
• InChIKey: ALZWYBWDZHPFLV-QFIPXVFZSA-N
• XLogP: 6.29
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate?

The IUPAC name of methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate (CID 146968711) is methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate.

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

The canonical SMILES for methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate is COC(=O)c1ccncc1CC[C@@H]1CCCc2cc(N(C)c3ccc(N4CCCC4)cc3)ccc21.

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

The InChIKey is ALZWYBWDZHPFLV-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-32(25-10-12-26(13-11-25)33-18-3-4-19-33)27-14-15-28-22(6-5-7-23(28)20-27)8-9-24-21-31-17-16-29(24)30(34)35-2/h10-17,20-22H,3-9,18-19H2,1-2H3/t22-/m0/s1.

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

methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(1S)-6-(N-methyl-4-pyrrolidin-1-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 146968711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).