(6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione

C27H41N5O6 — CID 131914656

About (6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione

(6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione (PubChem CID 131914656) has the molecular formula C27H41N5O6 and a molecular weight of 531.65 g/mol. Its IUPAC name is (6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione.

Molecular Properties

• Compound Name: (6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
• PubChem CID: 131914656
• Molecular Formula: C27H41N5O6
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.31
• IUPAC Name: (6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
• SMILES: COCCN1CC(=O)N[C@@H](C(=O)N2CCN(C)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O
• InChI: InChI=1S/C27H41N5O6/c1-19(2)15-22-27(36)32(13-14-37-4)17-24(33)28-23(26(35)31-11-9-30(3)10-12-31)16-20-5-7-21(8-6-20)38-18-25(34)29-22/h5-8,19,22-23H,9-18H2,1-4H3,(H,28,33)(H,29,34)/t22-,23+/m0/s1
• InChIKey: SRAWGOBCDVWLRW-XZOQPEGZSA-N
• XLogP: -0.11
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione?

The IUPAC name of (6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione (CID 131914656) is (6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione.

What is the SMILES notation for (6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione?

The canonical SMILES for (6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione is COCCN1CC(=O)N[C@@H](C(=O)N2CCN(C)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O.

What is the InChIKey of (6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione?

The InChIKey is SRAWGOBCDVWLRW-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H41N5O6/c1-19(2)15-22-27(36)32(13-14-37-4)17-24(33)28-23(26(35)31-11-9-30(3)10-12-31)16-20-5-7-21(8-6-20)38-18-25(34)29-22/h5-8,19,22-23H,9-18H2,1-4H3,(H,28,33)(H,29,34)/t22-,23+/m0/s1.

What are the key properties of (6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione?

(6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione has a molecular weight of 531.65 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione is sourced from PubChem (CID 131914656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).