tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate

C34H45ClN4O5 — CID 24804161

About tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 24804161) has the molecular formula C34H45ClN4O5 and a molecular weight of 625.21 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate
• PubChem CID: 24804161
• Molecular Formula: C34H45ClN4O5
• Molecular Weight: 625.21 g/mol
• Exact Mass: 624.31
• IUPAC Name: tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1
• InChI: InChI=1S/C34H45ClN4O5/c1-34(2,3)44-33(42)38-18-11-24(12-19-38)10-15-36-32(41)28-22-26(35)8-9-27(28)25-13-16-37(17-14-25)20-21-39-29-6-4-5-7-30(29)43-23-31(39)40/h4-9,22,24-25H,10-21,23H2,1-3H3,(H,36,41)
• InChIKey: YRGWVXKOYLUADE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.21
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate (CID 24804161) is tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1.

What is the InChIKey of tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate?

The InChIKey is YRGWVXKOYLUADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN4O5/c1-34(2,3)44-33(42)38-18-11-24(12-19-38)10-15-36-32(41)28-22-26(35)8-9-27(28)25-13-16-37(17-14-25)20-21-39-29-6-4-5-7-30(29)43-23-31(39)40/h4-9,22,24-25H,10-21,23H2,1-3H3,(H,36,41).

What are the key properties of tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 625.21 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 24804161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).