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

C30H41N7O6 — CID 131926424

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

(6S,12R)-8-(2-methoxyethyl)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione (PubChem CID 131926424) has the molecular formula C30H41N7O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is (6S,12R)-8-(2-methoxyethyl)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
• PubChem CID: 131926424
• Molecular Formula: C30H41N7O6
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.31
• IUPAC Name: (6S,12R)-8-(2-methoxyethyl)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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(c3ncccn3)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O
• InChI: InChI=1S/C30H41N7O6/c1-21(2)17-24-29(41)37(15-16-42-3)19-26(38)33-25(18-22-5-7-23(8-6-22)43-20-27(39)34-24)28(40)35-11-13-36(14-12-35)30-31-9-4-10-32-30/h4-10,21,24-25H,11-20H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+/m0/s1
• InChIKey: NXOIDVKCYYRELM-LOSJGSFVSA-N
• XLogP: 0.25
• TPSA: 146.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione (CID 131926424) is (6S,12R)-8-(2-methoxyethyl)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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(c3ncccn3)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O.

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

The InChIKey is NXOIDVKCYYRELM-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H41N7O6/c1-21(2)17-24-29(41)37(15-16-42-3)19-26(38)33-25(18-22-5-7-23(8-6-22)43-20-27(39)34-24)28(40)35-11-13-36(14-12-35)30-31-9-4-10-32-30/h4-10,21,24-25H,11-20H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+/m0/s1.

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

(6S,12R)-8-(2-methoxyethyl)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione has a molecular weight of 595.70 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12R)-8-(2-methoxyethyl)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione is sourced from PubChem (CID 131926424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).