(7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

C32H42N4O5 — CID 133078114

IUPAC(7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
SMILESCC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)c2ccccc2OCCN(C)C1=O
InChIInChI=1S/C32H42N4O5/c1-22(2)19-26-31(39)35(3)17-18-41-28-12-8-7-11-25(28)30(38)34-27(21-29(37)33-26)32(40)36-15-13-24(14-16-36)20-23-9-5-4-6-10-23/h4-12,22,24,26-27H,13-21H2,1-3H3,(H,33,37)(H,34,38)/t26-,27+/m1/s1
InChIKeyJUNPBUPXFWDKJB-SXOMAYOGSA-N
MW562.71 g/mol
LogP3.04
Rot. Bonds5

About (7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

(7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 133078114) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is (7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

Molecular Properties

Compound Name(7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
PubChem CID133078114
Molecular FormulaC32H42N4O5
Molecular Weight562.71 g/mol
Exact Mass562.32
IUPAC Name(7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
SMILESCC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)c2ccccc2OCCN(C)C1=O
InChIInChI=1S/C32H42N4O5/c1-22(2)19-26-31(39)35(3)17-18-41-28-12-8-7-11-25(28)30(38)34-27(21-29(37)33-26)32(40)36-15-13-24(14-16-36)20-23-9-5-4-6-10-23/h4-12,22,24,26-27H,13-21H2,1-3H3,(H,33,37)(H,34,38)/t26-,27+/m1/s1
InChIKeyJUNPBUPXFWDKJB-SXOMAYOGSA-N
XLogP3.04
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The IUPAC name of (7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 133078114) is (7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.
What is the SMILES notation for (7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The canonical SMILES for (7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)c2ccccc2OCCN(C)C1=O.
What is the InChIKey of (7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The InChIKey is JUNPBUPXFWDKJB-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-22(2)19-26-31(39)35(3)17-18-41-28-12-8-7-11-25(28)30(38)34-27(21-29(37)33-26)32(40)36-15-13-24(14-16-36)20-23-9-5-4-6-10-23/h4-12,22,24,26-27H,13-21H2,1-3H3,(H,33,37)(H,34,38)/t26-,27+/m1/s1.
What are the key properties of (7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
(7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione has a molecular weight of 562.71 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is sourced from PubChem (CID 133078114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).