(14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

C30H44N4O4 — CID 125415795

About (14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

(14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (PubChem CID 125415795) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is (14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

Molecular Properties

• Compound Name: (14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
• PubChem CID: 125415795
• Molecular Formula: C30H44N4O4
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.34
• IUPAC Name: (14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
• SMILES: CCCCCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](/C=C\COc3ccccc3C1)C2
• InChI: InChI=1S/C30H44N4O4/c1-3-4-5-12-28(35)34-22-26-9-6-7-11-27(26)38-19-8-10-25-21-33(30(37)23-34)14-13-24(25)20-29(36)32-17-15-31(2)16-18-32/h6-11,24-25H,3-5,12-23H2,1-2H3/b10-8-/t24-,25-/m0/s1
• InChIKey: CTQNFMYFGKZQGK-RWKVZWLJSA-N
• XLogP: 3.17
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The IUPAC name of (14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (CID 125415795) is (14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

What is the SMILES notation for (14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The canonical SMILES for (14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is CCCCCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](/C=C\COc3ccccc3C1)C2.

What is the InChIKey of (14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The InChIKey is CTQNFMYFGKZQGK-RWKVZWLJSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-3-4-5-12-28(35)34-22-26-9-6-7-11-27(26)38-19-8-10-25-21-33(30(37)23-34)14-13-24(25)20-29(36)32-17-15-31(2)16-18-32/h6-11,24-25H,3-5,12-23H2,1-2H3/b10-8-/t24-,25-/m0/s1.

What are the key properties of (14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

(14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one has a molecular weight of 524.71 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is sourced from PubChem (CID 125415795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).