(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C26H46N4O3 — CID 138685320

IUPAC(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC(CC(=O)N2CCCCC2)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C26H46N4O3/c1-19(2)16-22-25(32)30(15-10-27-22)23(17-20(3)4)26(33)29-13-8-21(9-14-29)18-24(31)28-11-6-5-7-12-28/h19-23,27H,5-18H2,1-4H3/t22-,23?/m0/s1
InChIKeySUJSFTBBGQRCDJ-NQCNTLBGSA-N
MW462.68 g/mol
LogP2.89
Rot. Bonds8

About (3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685320) has the molecular formula C26H46N4O3 and a molecular weight of 462.68 g/mol. Its IUPAC name is (3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685320
Molecular FormulaC26H46N4O3
Molecular Weight462.68 g/mol
Exact Mass462.36
IUPAC Name(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC(CC(=O)N2CCCCC2)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C26H46N4O3/c1-19(2)16-22-25(32)30(15-10-27-22)23(17-20(3)4)26(33)29-13-8-21(9-14-29)18-24(31)28-11-6-5-7-12-28/h19-23,27H,5-18H2,1-4H3/t22-,23?/m0/s1
InChIKeySUJSFTBBGQRCDJ-NQCNTLBGSA-N
XLogP2.89
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[4-methyl-1-[4-(2-methylpropyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685832
propan-2-yl 2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetate
CID 138749176
2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
CID 138685835
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetonitrile
CID 138685836
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-(4-methylpentan-2-yl)acetamide
CID 138685787
N-cyclohexyl-N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685349
N-(3-methylbutan-2-yl)-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685933
N-[2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]ethyl]acetamide
CID 138685565
N-ethyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)acetamide
CID 155164424
2-[1-[4-methyl-2-[(3S)-2-oxo-3-propylpiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide
CID 138685539
(3S)-1-[(2S)-1-[3-[(dimethylamino)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685278
(3S)-1-[1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685640

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685320) is (3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)CC(C(=O)N1CCC(CC(=O)N2CCCCC2)CC1)N1CCN[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is SUJSFTBBGQRCDJ-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H46N4O3/c1-19(2)16-22-25(32)30(15-10-27-22)23(17-20(3)4)26(33)29-13-8-21(9-14-29)18-24(31)28-11-6-5-7-12-28/h19-23,27H,5-18H2,1-4H3/t22-,23?/m0/s1.
What are the key properties of (3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 462.68 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).