5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

C33H45ClN4O4 — CID 24803987

About 5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 24803987) has the molecular formula C33H45ClN4O4 and a molecular weight of 597.20 g/mol. Its IUPAC name is 5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
• PubChem CID: 24803987
• Molecular Formula: C33H45ClN4O4
• Molecular Weight: 597.20 g/mol
• Exact Mass: 596.31
• IUPAC Name: 5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
• SMILES: CC(C)(C)CC(=O)NCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
• InChI: InChI=1S/C33H45ClN4O4/c1-33(2,3)22-30(39)35-15-7-4-8-16-36-32(41)27-21-25(34)11-12-26(27)24-13-17-37(18-14-24)19-20-38-28-9-5-6-10-29(28)42-23-31(38)40/h5-6,9-12,21,24H,4,7-8,13-20,22-23H2,1-3H3,(H,35,39)(H,36,41)
• InChIKey: JRQYBSADLZUSMG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.20
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?

The IUPAC name of 5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 24803987) is 5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?

The canonical SMILES for 5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is CC(C)(C)CC(=O)NCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.

What is the InChIKey of 5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?

The InChIKey is JRQYBSADLZUSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN4O4/c1-33(2,3)22-30(39)35-15-7-4-8-16-36-32(41)27-21-25(34)11-12-26(27)24-13-17-37(18-14-24)19-20-38-28-9-5-6-10-29(28)42-23-31(38)40/h5-6,9-12,21,24H,4,7-8,13-20,22-23H2,1-3H3,(H,35,39)(H,36,41).

What are the key properties of 5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?

5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 597.20 g/mol, XLogP of 5.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[5-(3,3-dimethylbutanoylamino)pentyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 24803987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).