ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate

C27H37N5O3 — CID 118758178

About ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 118758178) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 118758178
• Molecular Formula: C27H37N5O3
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.29
• IUPAC Name: ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(N(C)Cc4ncccc4C)CC3)cc2)CC1
• InChI: InChI=1S/C27H37N5O3/c1-4-35-27(34)32-18-16-31(17-19-32)26(33)22-7-9-24(10-8-22)30-14-11-23(12-15-30)29(3)20-25-21(2)6-5-13-28-25/h5-10,13,23H,4,11-12,14-20H2,1-3H3
• InChIKey: MUVNZVJVCQYXEK-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 69.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate (CID 118758178) is ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(N(C)Cc4ncccc4C)CC3)cc2)CC1.

What is the InChIKey of ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate?

The InChIKey is MUVNZVJVCQYXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-4-35-27(34)32-18-16-31(17-19-32)26(33)22-7-9-24(10-8-22)30-14-11-23(12-15-30)29(3)20-25-21(2)6-5-13-28-25/h5-10,13,23H,4,11-12,14-20H2,1-3H3.

What are the key properties of ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate?

ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 479.63 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 118758178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).