[(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate

C29H38N6O5 — CID 146297699

About [(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate

[(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate (PubChem CID 146297699) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is [(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate
• PubChem CID: 146297699
• Molecular Formula: C29H38N6O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.29
• IUPAC Name: [(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@H](C)O[C@H]1ONC(=O)c1cnc(N2CCC(CNCc3cn(C)c4ccccc34)CC2)nc1
• InChI: InChI=1S/C29H38N6O5/c1-19-8-9-26(39-20(2)36)28(38-19)40-33-27(37)22-16-31-29(32-17-22)35-12-10-21(11-13-35)14-30-15-23-18-34(3)25-7-5-4-6-24(23)25/h4-7,16-19,21,26,28,30H,8-15H2,1-3H3,(H,33,37)/t19-,26-,28-/m0/s1
• InChIKey: GHQPBFIZCYUFMP-OOXLZHEQSA-N
• XLogP: 3.09
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate?

The IUPAC name of [(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate (CID 146297699) is [(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate is CC(=O)O[C@H]1CC[C@H](C)O[C@H]1ONC(=O)c1cnc(N2CCC(CNCc3cn(C)c4ccccc34)CC2)nc1.

What is the InChIKey of [(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate?

The InChIKey is GHQPBFIZCYUFMP-OOXLZHEQSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-19-8-9-26(39-20(2)36)28(38-19)40-33-27(37)22-16-31-29(32-17-22)35-12-10-21(11-13-35)14-30-15-23-18-34(3)25-7-5-4-6-24(23)25/h4-7,16-19,21,26,28,30H,8-15H2,1-3H3,(H,33,37)/t19-,26-,28-/m0/s1.

What are the key properties of [(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate?

[(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate has a molecular weight of 550.66 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate is sourced from PubChem (CID 146297699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).