N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide

C28H37N7O2 — CID 164543467

About N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide (PubChem CID 164543467) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide
• PubChem CID: 164543467
• Molecular Formula: C28H37N7O2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.30
• IUPAC Name: N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide
• SMILES: Cc1ccc(OC2CCN(C(=O)Nc3cc(CN4CCC[C@H](N)C4)cc(-n4cnc(C)c4)c3)CC2)cn1
• InChI: InChI=1S/C28H37N7O2/c1-20-5-6-27(15-30-20)37-26-7-10-34(11-8-26)28(36)32-24-12-22(17-33-9-3-4-23(29)18-33)13-25(14-24)35-16-21(2)31-19-35/h5-6,12-16,19,23,26H,3-4,7-11,17-18,29H2,1-2H3,(H,32,36)/t23-/m0/s1
• InChIKey: ASLLSJMFFVPFID-QHCPKHFHSA-N
• XLogP: 3.88
• TPSA: 101.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide?

The IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide (CID 164543467) is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide.

What is the SMILES notation for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide?

The canonical SMILES for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide is Cc1ccc(OC2CCN(C(=O)Nc3cc(CN4CCC[C@H](N)C4)cc(-n4cnc(C)c4)c3)CC2)cn1.

What is the InChIKey of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide?

The InChIKey is ASLLSJMFFVPFID-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-20-5-6-27(15-30-20)37-26-7-10-34(11-8-26)28(36)32-24-12-22(17-33-9-3-4-23(29)18-33)13-25(14-24)35-16-21(2)31-19-35/h5-6,12-16,19,23,26H,3-4,7-11,17-18,29H2,1-2H3,(H,32,36)/t23-/m0/s1.

What are the key properties of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide?

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide is sourced from PubChem (CID 164543467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).