(3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)

C107H160ClN15O12 — CID 157360275

IUPAC(3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3ccc(Cl)cc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(C#N)c3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(C#N)c3)CC2)C1=O.[C-]#[N+]c1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/3C27H40N4O3.C26H40ClN3O3/c1-19(2)16-23-26(32)31(15-12-29-23)24(17-20(3)4)27(33)30-13-10-21(11-14-30)18-34-25-9-7-6-8-22(25)28-5;2*1-19(2)14-24-26(32)31(13-10-29-24)25(15-20(3)4)27(33)30-11-8-21(9-12-30)18-34-23-7-5-6-22(16-23)17-28;1-18(2)15-23-25(31)30(14-11-28-23)24(16-19(3)4)26(32)29-12-9-20(10-13-29)17-33-22-7-5-21(27)6-8-22/h6-9,19-21,23-24,29H,10-18H2,1-4H3;2*5-7,16,19-21,24-25,29H,8-15,18H2,1-4H3;5-8,18-20,23-24,28H,9-17H2,1-4H3/t23-,24-;2*24-,25-;23-,24-/m0000/s1
InChIKeyBIOCYFJLWQWUDN-LBKVAZTRSA-N
MW1884.00 g/mol
LogP15.21
Rot. Bonds36

About (3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)

(3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile) (PubChem CID 157360275) has the molecular formula C107H160ClN15O12 and a molecular weight of 1884.00 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile).

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)
PubChem CID157360275
Molecular FormulaC107H160ClN15O12
Molecular Weight1884.00 g/mol
Exact Mass1882.21
IUPAC Name(3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3ccc(Cl)cc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(C#N)c3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(C#N)c3)CC2)C1=O.[C-]#[N+]c1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
InChIInChI=1S/3C27H40N4O3.C26H40ClN3O3/c1-19(2)16-23-26(32)31(15-12-29-23)24(17-20(3)4)27(33)30-13-10-21(11-14-30)18-34-25-9-7-6-8-22(25)28-5;2*1-19(2)14-24-26(32)31(13-10-29-24)25(15-20(3)4)27(33)30-11-8-21(9-12-30)18-34-23-7-5-6-22(16-23)17-28;1-18(2)15-23-25(31)30(14-11-28-23)24(16-19(3)4)26(32)29-12-9-20(10-13-29)17-33-22-7-5-21(27)6-8-22/h6-9,19-21,23-24,29H,10-18H2,1-4H3;2*5-7,16,19-21,24-25,29H,8-15,18H2,1-4H3;5-8,18-20,23-24,28H,9-17H2,1-4H3/t23-,24-;2*24-,25-;23-,24-/m0000/s1
InChIKeyBIOCYFJLWQWUDN-LBKVAZTRSA-N
XLogP15.21
TPSA299.46 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001884.00
LogP ≤ 515.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile) with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-N-methyl-2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetamide;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)
CID 159216178
(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)
CID 160596254
(3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile
CID 160823144
(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-4-methyl-1-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;3-[[4-methyl-1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile;(3S)-1-[(2S)-4-methyl-1-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);(3S)-1-[(2S)-4-methyl-1-[4-methyl-4-(phenoxymethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 164967469

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)?
The IUPAC name of (3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile) (CID 157360275) is (3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile).
What is the SMILES notation for (3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)?
The canonical SMILES for (3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile) is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3ccc(Cl)cc3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(C#N)c3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(C#N)c3)CC2)C1=O.[C-]#[N+]c1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.
What is the InChIKey of (3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)?
The InChIKey is BIOCYFJLWQWUDN-LBKVAZTRSA-N. The full InChI is InChI=1S/3C27H40N4O3.C26H40ClN3O3/c1-19(2)16-23-26(32)31(15-12-29-23)24(17-20(3)4)27(33)30-13-10-21(11-14-30)18-34-25-9-7-6-8-22(25)28-5;2*1-19(2)14-24-26(32)31(13-10-29-24)25(15-20(3)4)27(33)30-11-8-21(9-12-30)18-34-23-7-5-6-22(16-23)17-28;1-18(2)15-23-25(31)30(14-11-28-23)24(16-19(3)4)26(32)29-12-9-20(10-13-29)17-33-22-7-5-21(27)6-8-22/h6-9,19-21,23-24,29H,10-18H2,1-4H3;2*5-7,16,19-21,24-25,29H,8-15,18H2,1-4H3;5-8,18-20,23-24,28H,9-17H2,1-4H3/t23-,24-;2*24-,25-;23-,24-/m0000/s1.
What are the key properties of (3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)?
(3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile) has a molecular weight of 1884.00 g/mol, XLogP of 15.21, 36 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile) is sourced from PubChem (CID 157360275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).