(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione

C23H30N4O2 — CID 69244378

IUPAC(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCCn1cc(CN2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1
InChIInChI=1S/C23H30N4O2/c1-4-26-13-16(12-24-26)14-27-20(9-15(2)3)22(28)25-21(23(27)29)19-10-17-7-5-6-8-18(17)11-19/h5-8,12-13,15,19-21H,4,9-11,14H2,1-3H3,(H,25,28)/t20-,21-/m1/s1
InChIKeyQBFFWICWLKOWNZ-NHCUHLMSSA-N
MW394.52 g/mol
LogP2.56
Rot. Bonds6

About (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 69244378) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID69244378
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCCn1cc(CN2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1
InChIInChI=1S/C23H30N4O2/c1-4-26-13-16(12-24-26)14-27-20(9-15(2)3)22(28)25-21(23(27)29)19-10-17-7-5-6-8-18(17)11-19/h5-8,12-13,15,19-21H,4,9-11,14H2,1-3H3,(H,25,28)/t20-,21-/m1/s1
InChIKeyQBFFWICWLKOWNZ-NHCUHLMSSA-N
XLogP2.56
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione (CID 69244378) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione is CCn1cc(CN2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1.
What is the InChIKey of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is QBFFWICWLKOWNZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-4-26-13-16(12-24-26)14-27-20(9-15(2)3)22(28)25-21(23(27)29)19-10-17-7-5-6-8-18(17)11-19/h5-8,12-13,15,19-21H,4,9-11,14H2,1-3H3,(H,25,28)/t20-,21-/m1/s1.
What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione?
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 394.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 69244378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).