(16S,17S)-4-(2-ethylbutanoyl)-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 171135801

About (16S,17S)-4-(2-ethylbutanoyl)-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

(16S,17S)-4-(2-ethylbutanoyl)-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 171135801) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is (16S,17S)-4-(2-ethylbutanoyl)-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: (16S,17S)-4-(2-ethylbutanoyl)-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: 171135801
• Molecular Formula: C30H44N4O4
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.34
• IUPAC Name: (16S,17S)-4-(2-ethylbutanoyl)-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: CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](C=CCOc3ccccc3C1)C2
• InChI: InChI=1S/C30H44N4O4/c1-4-23(5-2)30(37)34-21-26-9-6-7-11-27(26)38-18-8-10-25-20-33(29(36)22-34)13-12-24(25)19-28(35)32-16-14-31(3)15-17-32/h6-11,23-25H,4-5,12-22H2,1-3H3/t24-,25-/m0/s1
• InChIKey: UHVDRLLYQRJAFZ-DQEYMECFSA-N
• XLogP: 3.03
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16S,17S)-4-(2-ethylbutanoyl)-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 (16S,17S)-4-(2-ethylbutanoyl)-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 171135801) is (16S,17S)-4-(2-ethylbutanoyl)-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 (16S,17S)-4-(2-ethylbutanoyl)-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 (16S,17S)-4-(2-ethylbutanoyl)-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 CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](C=CCOc3ccccc3C1)C2.

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

What are the key properties of (16S,17S)-4-(2-ethylbutanoyl)-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?

(16S,17S)-4-(2-ethylbutanoyl)-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 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,17S)-4-(2-ethylbutanoyl)-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 171135801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).