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

C30H46N4O7 — CID 131896590

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

(6S,12R)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione (PubChem CID 131896590) has the molecular formula C30H46N4O7 and a molecular weight of 574.72 g/mol. Its IUPAC name is (6S,12R)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-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)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
• PubChem CID: 131896590
• Molecular Formula: C30H46N4O7
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.34
• IUPAC Name: (6S,12R)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-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)N2CCC(C(C)(C)O)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O
• InChI: InChI=1S/C30H46N4O7/c1-20(2)16-24-29(38)34(14-15-40-5)18-26(35)31-25(28(37)33-12-10-22(11-13-33)30(3,4)39)17-21-6-8-23(9-7-21)41-19-27(36)32-24/h6-9,20,22,24-25,39H,10-19H2,1-5H3,(H,31,35)(H,32,36)/t24-,25+/m0/s1
• InChIKey: FEUHKPXZFIHNTB-LOSJGSFVSA-N
• XLogP: 1.12
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
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)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-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)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione (CID 131896590) is (6S,12R)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-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)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-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)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-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)N2CCC(C(C)(C)O)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O.

What is the InChIKey of (6S,12R)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-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 FEUHKPXZFIHNTB-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H46N4O7/c1-20(2)16-24-29(38)34(14-15-40-5)18-26(35)31-25(28(37)33-12-10-22(11-13-33)30(3,4)39)17-21-6-8-23(9-7-21)41-19-27(36)32-24/h6-9,20,22,24-25,39H,10-19H2,1-5H3,(H,31,35)(H,32,36)/t24-,25+/m0/s1.

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

(6S,12R)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-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 574.72 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12R)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-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 131896590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).