tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate

C26H34N6O5 — CID 155272997

About tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate

tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate (PubChem CID 155272997) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate
• PubChem CID: 155272997
• Molecular Formula: C26H34N6O5
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.26
• IUPAC Name: tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate
• SMILES: COc1cc(-c2cc([N+](=O)[O-])c(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2C(C)C)cn2ncnc12
• InChI: InChI=1S/C26H34N6O5/c1-16(2)19-11-21(29-18-8-7-9-30(14-18)25(33)37-26(3,4)5)22(32(34)35)12-20(19)17-10-23(36-6)24-27-15-28-31(24)13-17/h10-13,15-16,18,29H,7-9,14H2,1-6H3/t18-/m0/s1
• InChIKey: SJUNOZSIYZCVSR-SFHVURJKSA-N
• XLogP: 5.25
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate (CID 155272997) is tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate is COc1cc(-c2cc([N+](=O)[O-])c(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2C(C)C)cn2ncnc12.

What is the InChIKey of tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate?

The InChIKey is SJUNOZSIYZCVSR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-16(2)19-11-21(29-18-8-7-9-30(14-18)25(33)37-26(3,4)5)22(32(34)35)12-20(19)17-10-23(36-6)24-27-15-28-31(24)13-17/h10-13,15-16,18,29H,7-9,14H2,1-6H3/t18-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate has a molecular weight of 510.60 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 155272997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).