(16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one

C29H44N4O4 — CID 86769058

About (16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one

(16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one (PubChem CID 86769058) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is (16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one.

Molecular Properties

• Compound Name: (16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
• PubChem CID: 86769058
• Molecular Formula: C29H44N4O4
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.34
• IUPAC Name: (16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
• SMILES: CC(=O)N1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccccc2CN(CC(C)C)CC3=O)CC1
• InChI: InChI=1S/C29H44N4O4/c1-22(2)18-30-19-26-7-4-5-9-27(26)37-16-6-8-25-20-33(29(36)21-30)11-10-24(25)17-28(35)32-14-12-31(13-15-32)23(3)34/h4-5,7,9,22,24-25H,6,8,10-21H2,1-3H3/t24-,25-/m0/s1
• InChIKey: HQUWCMCEAOZAMK-DQEYMECFSA-N
• XLogP: 2.86
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?

The IUPAC name of (16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one (CID 86769058) is (16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one.

What is the SMILES notation for (16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?

The canonical SMILES for (16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one is CC(=O)N1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccccc2CN(CC(C)C)CC3=O)CC1.

What is the InChIKey of (16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?

The InChIKey is HQUWCMCEAOZAMK-DQEYMECFSA-N. The full InChI is InChI=1S/C29H44N4O4/c1-22(2)18-30-19-26-7-4-5-9-27(26)37-16-6-8-25-20-33(29(36)21-30)11-10-24(25)17-28(35)32-14-12-31(13-15-32)23(3)34/h4-5,7,9,22,24-25H,6,8,10-21H2,1-3H3/t24-,25-/m0/s1.

What are the key properties of (16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?

(16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one has a molecular weight of 512.70 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one is sourced from PubChem (CID 86769058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).