(3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione

C33H45N3O3 — CID 142676947

IUPAC(3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C33H45N3O3/c1-2-3-20-36-31(32(37)34-30(33(36)38)23-25-10-6-4-7-11-25)27-18-21-35(22-19-27)24-26-14-16-29(17-15-26)39-28-12-8-5-9-13-28/h5,8-9,12-17,25,27,30-31H,2-4,6-7,10-11,18-24H2,1H3,(H,34,37)/t30-,31-/m0/s1
InChIKeyXMFFBMUKQGZMGR-CONSDPRKSA-N
MW531.74 g/mol
LogP6.16
Rot. Bonds10

About (3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione

(3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione (PubChem CID 142676947) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is (3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
PubChem CID142676947
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC Name(3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C33H45N3O3/c1-2-3-20-36-31(32(37)34-30(33(36)38)23-25-10-6-4-7-11-25)27-18-21-35(22-19-27)24-26-14-16-29(17-15-26)39-28-12-8-5-9-13-28/h5,8-9,12-17,25,27,30-31H,2-4,6-7,10-11,18-24H2,1H3,(H,34,37)/t30-,31-/m0/s1
InChIKeyXMFFBMUKQGZMGR-CONSDPRKSA-N
XLogP6.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione with MolForge

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Related Compounds

1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
CID 77250104
1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
CID 77250121
(3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride
CID 67038452
N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67038084
N-[4-[4-[[4-[(5S)-5-(cyclohexylmethyl)-3,6-dioxo-1-propan-2-ylpiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide;hydrochloride
CID 67037667
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 23577505
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23577508
(3S,6S)-1-benzyl-3-(cyclohexylmethyl)-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione
CID 142676780
(E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride
CID 162326027
(3S)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23412507
(3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione
CID 58715402
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58715354

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione (CID 142676947) is (3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of (3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione?
The InChIKey is XMFFBMUKQGZMGR-CONSDPRKSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-2-3-20-36-31(32(37)34-30(33(36)38)23-25-10-6-4-7-11-25)27-18-21-35(22-19-27)24-26-14-16-29(17-15-26)39-28-12-8-5-9-13-28/h5,8-9,12-17,25,27,30-31H,2-4,6-7,10-11,18-24H2,1H3,(H,34,37)/t30-,31-/m0/s1.
What are the key properties of (3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione?
(3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione has a molecular weight of 531.74 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione is sourced from PubChem (CID 142676947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).