5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide

C34H35ClN4O3 — CID 90749919

About 5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide

5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide (PubChem CID 90749919) has the molecular formula C34H35ClN4O3 and a molecular weight of 583.13 g/mol. Its IUPAC name is 5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
• PubChem CID: 90749919
• Molecular Formula: C34H35ClN4O3
• Molecular Weight: 583.13 g/mol
• Exact Mass: 582.24
• IUPAC Name: 5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
• SMILES: O=C(NCCc1c[nH]c2ccccc12)c1cc(Cl)ccc1C1CCN(CCN2C=COC(c3cccc(O)c3)=C2)CC1
• InChI: InChI=1S/C34H35ClN4O3/c35-27-8-9-29(31(21-27)34(41)36-13-10-26-22-37-32-7-2-1-6-30(26)32)24-11-14-38(15-12-24)16-17-39-18-19-42-33(23-39)25-4-3-5-28(40)20-25/h1-9,18-24,37,40H,10-17H2,(H,36,41)
• InChIKey: IPZXDSOLVUVSSQ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 80.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?

The IUPAC name of 5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide (CID 90749919) is 5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide.

What is the SMILES notation for 5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?

The canonical SMILES for 5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide is O=C(NCCc1c[nH]c2ccccc12)c1cc(Cl)ccc1C1CCN(CCN2C=COC(c3cccc(O)c3)=C2)CC1.

What is the InChIKey of 5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?

The InChIKey is IPZXDSOLVUVSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN4O3/c35-27-8-9-29(31(21-27)34(41)36-13-10-26-22-37-32-7-2-1-6-30(26)32)24-11-14-38(15-12-24)16-17-39-18-19-42-33(23-39)25-4-3-5-28(40)20-25/h1-9,18-24,37,40H,10-17H2,(H,36,41).

What are the key properties of 5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?

5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide has a molecular weight of 583.13 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide is sourced from PubChem (CID 90749919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).