tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate

C28H31N5O5 — CID 137152526

About tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 137152526) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate
• PubChem CID: 137152526
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCNC(=O)c2cccc3cc(-c4nc5cnccc5c(=O)[nH]4)oc23)CC1
• InChI: InChI=1S/C28H31N5O5/c1-28(2,3)38-27(36)33-13-9-17(10-14-33)7-12-30-25(34)20-6-4-5-18-15-22(37-23(18)20)24-31-21-16-29-11-8-19(21)26(35)32-24/h4-6,8,11,15-17H,7,9-10,12-14H2,1-3H3,(H,30,34)(H,31,32,35)
• InChIKey: JKGOUFXGZHUYMO-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 130.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate (CID 137152526) is tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNC(=O)c2cccc3cc(-c4nc5cnccc5c(=O)[nH]4)oc23)CC1.

What is the InChIKey of tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate?

The InChIKey is JKGOUFXGZHUYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-28(2,3)38-27(36)33-13-9-17(10-14-33)7-12-30-25(34)20-6-4-5-18-15-22(37-23(18)20)24-31-21-16-29-11-8-19(21)26(35)32-24/h4-6,8,11,15-17H,7,9-10,12-14H2,1-3H3,(H,30,34)(H,31,32,35).

What are the key properties of tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 517.59 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[2-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)-1-benzofuran-7-carbonyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137152526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).