tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate

C28H32N6O5 — CID 86654359

About tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate

tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate (PubChem CID 86654359) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate
• PubChem CID: 86654359
• Molecular Formula: C28H32N6O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate
• SMILES: CON(C)C(=O)[C@@H]1C[C@@H](Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H32N6O5/c1-28(2,3)39-27(36)33-16-14-19(17-21(33)26(35)32(4)37-5)38-22-10-8-9-18-12-13-20(29-24(18)22)25-31-30-23-11-6-7-15-34(23)25/h6-13,15,19,21H,14,16-17H2,1-5H3/t19-,21-/m0/s1
• InChIKey: MMRKZTKNDGQQOH-FPOVZHCZSA-N
• XLogP: 4.11
• TPSA: 111.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate (CID 86654359) is tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate is CON(C)C(=O)[C@@H]1C[C@@H](Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate?

The InChIKey is MMRKZTKNDGQQOH-FPOVZHCZSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-28(2,3)39-27(36)33-16-14-19(17-21(33)26(35)32(4)37-5)38-22-10-8-9-18-12-13-20(29-24(18)22)25-31-30-23-11-6-7-15-34(23)25/h6-13,15,19,21H,14,16-17H2,1-5H3/t19-,21-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate?

tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 86654359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).