tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate

C29H35ClN6O5 — CID 15948924

About tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate

tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate (PubChem CID 15948924) has the molecular formula C29H35ClN6O5 and a molecular weight of 583.09 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate
• PubChem CID: 15948924
• Molecular Formula: C29H35ClN6O5
• Molecular Weight: 583.09 g/mol
• Exact Mass: 582.24
• IUPAC Name: tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate
• SMILES: COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C29H35ClN6O5/c1-29(2,3)41-28(38)36-15-18(31-13-17-6-11-23-27(33-17)34-24(37)16-40-23)5-7-19(36)8-9-20-21(30)14-32-22-10-12-25(39-4)35-26(20)22/h6,10-12,14,18-19,31H,5,7-9,13,15-16H2,1-4H3,(H,33,34,37)/t18-,19+/m1/s1
• InChIKey: JOWSTDWJUQLCJZ-MOPGFXCFSA-N
• XLogP: 4.51
• TPSA: 127.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.09
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate (CID 15948924) is tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate is COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1.

What is the InChIKey of tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate?

The InChIKey is JOWSTDWJUQLCJZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H35ClN6O5/c1-29(2,3)41-28(38)36-15-18(31-13-17-6-11-23-27(33-17)34-24(37)16-40-23)5-7-19(36)8-9-20-21(30)14-32-22-10-12-25(39-4)35-26(20)22/h6,10-12,14,18-19,31H,5,7-9,13,15-16H2,1-4H3,(H,33,34,37)/t18-,19+/m1/s1.

What are the key properties of tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate?

tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 583.09 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-2-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 15948924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).