2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile

C21H36N4O2 — CID 138685836

IUPAC2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
SMILESCC(C)CC(C(=O)N1CCC(CC#N)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C21H36N4O2/c1-15(2)13-18-20(26)25(12-9-23-18)19(14-16(3)4)21(27)24-10-6-17(5-8-22)7-11-24/h15-19,23H,5-7,9-14H2,1-4H3/t18-,19?/m0/s1
InChIKeyCSFURSJCBPXASV-OYKVQYDMSA-N
MW376.55 g/mol
LogP2.40
Rot. Bonds7

About 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile

2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile (PubChem CID 138685836) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
PubChem CID138685836
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
SMILESCC(C)CC(C(=O)N1CCC(CC#N)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C21H36N4O2/c1-15(2)13-18-20(26)25(12-9-23-18)19(14-16(3)4)21(27)24-10-6-17(5-8-22)7-11-24/h15-19,23H,5-7,9-14H2,1-4H3/t18-,19?/m0/s1
InChIKeyCSFURSJCBPXASV-OYKVQYDMSA-N
XLogP2.40
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile (CID 138685836) is 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile is CC(C)CC(C(=O)N1CCC(CC#N)CC1)N1CCN[C@@H](CC(C)C)C1=O.
What is the InChIKey of 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile?
The InChIKey is CSFURSJCBPXASV-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-15(2)13-18-20(26)25(12-9-23-18)19(14-16(3)4)21(27)24-10-6-17(5-8-22)7-11-24/h15-19,23H,5-7,9-14H2,1-4H3/t18-,19?/m0/s1.
What are the key properties of 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile?
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile has a molecular weight of 376.55 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 138685836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).