(1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione

C33H49N5O4 — CID 110063682

About (1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione

(1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione (PubChem CID 110063682) has the molecular formula C33H49N5O4 and a molecular weight of 579.79 g/mol. Its IUPAC name is (1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione.

Molecular Properties

• Compound Name: (1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
• PubChem CID: 110063682
• Molecular Formula: C33H49N5O4
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.38
• IUPAC Name: (1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
• SMILES: CC(C)C[C@H]1NC(=O)C2(C/C=C\C[C@@H]3COCC[C@@H]3NC1=O)CCN(CC(=O)N1CCN(c3ccccc3)CC1)CC2
• InChI: InChI=1S/C33H49N5O4/c1-25(2)22-29-31(40)34-28-11-21-42-24-26(28)8-6-7-12-33(32(41)35-29)13-15-36(16-14-33)23-30(39)38-19-17-37(18-20-38)27-9-4-3-5-10-27/h3-7,9-10,25-26,28-29H,8,11-24H2,1-2H3,(H,34,40)(H,35,41)/b7-6-/t26-,28+,29-/m1/s1
• InChIKey: FYKQFMLXLYYUSA-UULRUWIQSA-N
• XLogP: 2.82
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione?

The IUPAC name of (1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione (CID 110063682) is (1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione.

What is the SMILES notation for (1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione?

The canonical SMILES for (1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione is CC(C)C[C@H]1NC(=O)C2(C/C=C\C[C@@H]3COCC[C@@H]3NC1=O)CCN(CC(=O)N1CCN(c3ccccc3)CC1)CC2.

What is the InChIKey of (1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione?

The InChIKey is FYKQFMLXLYYUSA-UULRUWIQSA-N. The full InChI is InChI=1S/C33H49N5O4/c1-25(2)22-29-31(40)34-28-11-21-42-24-26(28)8-6-7-12-33(32(41)35-29)13-15-36(16-14-33)23-30(39)38-19-17-37(18-20-38)27-9-4-3-5-10-27/h3-7,9-10,25-26,28-29H,8,11-24H2,1-2H3,(H,34,40)(H,35,41)/b7-6-/t26-,28+,29-/m1/s1.

What are the key properties of (1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione?

(1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione has a molecular weight of 579.79 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione is sourced from PubChem (CID 110063682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).