N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide

C31H39N5O5 — CID 174364890

About N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide

N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide (PubChem CID 174364890) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide
• PubChem CID: 174364890
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide
• SMILES: CN(C(=O)N1CCC(Oc2ccccc2)CC1)C1CCN(c2cccc3c2OCCN3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C31H39N5O5/c1-33(31(39)35-18-14-24(15-19-35)41-23-6-3-2-4-7-23)22-12-16-34(17-13-22)25-8-5-9-26-29(25)40-21-20-36(26)27-10-11-28(37)32-30(27)38/h2-9,22,24,27H,10-21H2,1H3,(H,32,37,38)
• InChIKey: ITKVURNPDDGRMD-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide?

The IUPAC name of N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide (CID 174364890) is N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide.

What is the SMILES notation for N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide?

The canonical SMILES for N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide is CN(C(=O)N1CCC(Oc2ccccc2)CC1)C1CCN(c2cccc3c2OCCN3C2CCC(=O)NC2=O)CC1.

What is the InChIKey of N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide?

The InChIKey is ITKVURNPDDGRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-33(31(39)35-18-14-24(15-19-35)41-23-6-3-2-4-7-23)22-12-16-34(17-13-22)25-8-5-9-26-29(25)40-21-20-36(26)27-10-11-28(37)32-30(27)38/h2-9,22,24,27H,10-21H2,1H3,(H,32,37,38).

What are the key properties of N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide?

N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide has a molecular weight of 561.68 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide is sourced from PubChem (CID 174364890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).