tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate

C28H36N6O3 — CID 164543580

About tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 164543580) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
• PubChem CID: 164543580
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(-n3cnc(C)c3)c2)nc1
• InChI: InChI=1S/C28H36N6O3/c1-19-8-9-25(29-14-19)26(35)31-23-11-21(12-24(13-23)34-15-20(2)30-18-34)16-33-10-6-7-22(17-33)32-27(36)37-28(3,4)5/h8-9,11-15,18,22H,6-7,10,16-17H2,1-5H3,(H,31,35)(H,32,36)/t22-/m0/s1
• InChIKey: NYIFBXWJQRFDJO-QFIPXVFZSA-N
• XLogP: 4.63
• TPSA: 101.38 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	504.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate (CID 164543580) is tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate is Cc1ccc(C(=O)Nc2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(-n3cnc(C)c3)c2)nc1.

What is the InChIKey of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate?

The InChIKey is NYIFBXWJQRFDJO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-19-8-9-25(29-14-19)26(35)31-23-11-21(12-24(13-23)34-15-20(2)30-18-34)16-33-10-6-7-22(17-33)32-27(36)37-28(3,4)5/h8-9,11-15,18,22H,6-7,10,16-17H2,1-5H3,(H,31,35)(H,32,36)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 504.64 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164543580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).