2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone

C49H69ClN6O4 — CID 159446398

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone (PubChem CID 159446398) has the molecular formula C49H69ClN6O4 and a molecular weight of 841.58 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone
• PubChem CID: 159446398
• Molecular Formula: C49H69ClN6O4
• Molecular Weight: 841.58 g/mol
• Exact Mass: 840.51
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3cccc4ccccc34)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCNC[C@@H]2C(C)C)CC1
• InChI: InChI=1S/C33H40ClN3O2.C16H29N3O2/c1-23(2)31-22-36(19-20-37(31)32(39)21-25-15-17-35(18-16-25)24(3)38)33(27-11-13-28(34)14-12-27)30-10-6-8-26-7-4-5-9-29(26)30;1-12(2)15-11-17-6-9-19(15)16(21)10-14-4-7-18(8-5-14)13(3)20/h4-14,23,25,31,33H,15-22H2,1-3H3;12,14-15,17H,4-11H2,1-3H3/t31-,33?;15-/m11/s1
• InChIKey: LSUUKCMRNGGEEB-APOXTUMDSA-N
• XLogP: 7.49
• TPSA: 96.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.58
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone (CID 159446398) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3cccc4ccccc34)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCNC[C@@H]2C(C)C)CC1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone?

The InChIKey is LSUUKCMRNGGEEB-APOXTUMDSA-N. The full InChI is InChI=1S/C33H40ClN3O2.C16H29N3O2/c1-23(2)31-22-36(19-20-37(31)32(39)21-25-15-17-35(18-16-25)24(3)38)33(27-11-13-28(34)14-12-27)30-10-6-8-26-7-4-5-9-29(26)30;1-12(2)15-11-17-6-9-19(15)16(21)10-14-4-7-18(8-5-14)13(3)20/h4-14,23,25,31,33H,15-22H2,1-3H3;12,14-15,17H,4-11H2,1-3H3/t31-,33?;15-/m11/s1.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone?

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone has a molecular weight of 841.58 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone is sourced from PubChem (CID 159446398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).