(3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

C21H25N3O4 — CID 92551250

IUPAC(3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1[C@@H]2C(=O)Nc3ccccc3C(=O)[C@]12C)C(=O)N1CCCCC1
InChIInChI=1S/C21H25N3O4/c1-12(20(28)24-10-6-3-7-11-24)22-18(26)15-16-19(27)23-14-9-5-4-8-13(14)17(25)21(15,16)2/h4-5,8-9,12,15-16H,3,6-7,10-11H2,1-2H3,(H,22,26)(H,23,27)/t12-,15-,16+,21+/m0/s1
InChIKeyCSCBAJSKFIASFP-SLPPQORSSA-N
MW383.45 g/mol
LogP1.59
Rot. Bonds3

About (3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

(3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 92551250) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID92551250
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1[C@@H]2C(=O)Nc3ccccc3C(=O)[C@]12C)C(=O)N1CCCCC1
InChIInChI=1S/C21H25N3O4/c1-12(20(28)24-10-6-3-7-11-24)22-18(26)15-16-19(27)23-14-9-5-4-8-13(14)17(25)21(15,16)2/h4-5,8-9,12,15-16H,3,6-7,10-11H2,1-2H3,(H,22,26)(H,23,27)/t12-,15-,16+,21+/m0/s1
InChIKeyCSCBAJSKFIASFP-SLPPQORSSA-N
XLogP1.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of (3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (CID 92551250) is (3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for (3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for (3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is C[C@H](NC(=O)[C@@H]1[C@@H]2C(=O)Nc3ccccc3C(=O)[C@]12C)C(=O)N1CCCCC1.
What is the InChIKey of (3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is CSCBAJSKFIASFP-SLPPQORSSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-12(20(28)24-10-6-3-7-11-24)22-18(26)15-16-19(27)23-14-9-5-4-8-13(14)17(25)21(15,16)2/h4-5,8-9,12,15-16H,3,6-7,10-11H2,1-2H3,(H,22,26)(H,23,27)/t12-,15-,16+,21+/m0/s1.
What are the key properties of (3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
(3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 92551250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).