3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide

C25H36N4O4 — CID 70150223

About 3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide

3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide (PubChem CID 70150223) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide.

Molecular Properties

• Compound Name: 3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide
• PubChem CID: 70150223
• Molecular Formula: C25H36N4O4
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.27
• IUPAC Name: 3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide
• SMILES: CCC(=O)NCCN1C(=O)C2(CCC2)Oc2ccc(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc21
• InChI: InChI=1S/C25H36N4O4/c1-4-22(30)27-13-14-28-20-15-18(8-9-21(20)33-25(24(28)32)10-6-11-25)23(31)29(17(2)3)19-7-5-12-26-16-19/h8-9,15,17,19,26H,4-7,10-14,16H2,1-3H3,(H,27,30)/t19-/m1/s1
• InChIKey: LXYSGSGRBZWGND-LJQANCHMSA-N
• XLogP: 2.46
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide?

The IUPAC name of 3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide (CID 70150223) is 3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide.

What is the SMILES notation for 3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide?

The canonical SMILES for 3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide is CCC(=O)NCCN1C(=O)C2(CCC2)Oc2ccc(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc21.

What is the InChIKey of 3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide?

The InChIKey is LXYSGSGRBZWGND-LJQANCHMSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-4-22(30)27-13-14-28-20-15-18(8-9-21(20)33-25(24(28)32)10-6-11-25)23(31)29(17(2)3)19-7-5-12-26-16-19/h8-9,15,17,19,26H,4-7,10-14,16H2,1-3H3,(H,27,30)/t19-/m1/s1.

What are the key properties of 3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide?

3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide is sourced from PubChem (CID 70150223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).