tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

C32H37N5O4 — CID 176795590

About tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 176795590) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 176795590
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)/C=N/c1nccc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C32H37N5O4/c1-22(2)20-34-29-28-27(17-18-33-29)36(24-10-9-19-35(21-24)31(39)41-32(3,4)5)30(38)37(28)23-13-15-26(16-14-23)40-25-11-7-6-8-12-25/h6-8,11-18,20,22,24H,9-10,19,21H2,1-5H3/b34-20+/t24-/m1/s1
• InChIKey: OTUVUILVSFHWRH-XZKBKLFHSA-N
• XLogP: 6.91
• TPSA: 90.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (CID 176795590) is tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)/C=N/c1nccc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is OTUVUILVSFHWRH-XZKBKLFHSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-22(2)20-34-29-28-27(17-18-33-29)36(24-10-9-19-35(21-24)31(39)41-32(3,4)5)30(38)37(28)23-13-15-26(16-14-23)40-25-11-7-6-8-12-25/h6-8,11-18,20,22,24H,9-10,19,21H2,1-5H3/b34-20+/t24-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 555.68 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-(2-methylpropylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176795590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).