3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione

C24H39N5O3 — CID 146300504

IUPAC3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione
SMILESC=C(CNC1CCC(=O)NC1=O)C(C)(C)O[C@H]1CCCC[C@@H]1NCc1cnn(C(C)C)c1
InChIInChI=1S/C24H39N5O3/c1-16(2)29-15-18(14-27-29)13-26-19-8-6-7-9-21(19)32-24(4,5)17(3)12-25-20-10-11-22(30)28-23(20)31/h14-16,19-21,25-26H,3,6-13H2,1-2,4-5H3,(H,28,30,31)/t19-,20?,21-/m0/s1
InChIKeyZBENNUHJMVQYSS-YSTUSHMSSA-N
MW445.61 g/mol
LogP2.61
Rot. Bonds10

About 3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione

3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione (PubChem CID 146300504) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione
PubChem CID146300504
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Name3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione
SMILESC=C(CNC1CCC(=O)NC1=O)C(C)(C)O[C@H]1CCCC[C@@H]1NCc1cnn(C(C)C)c1
InChIInChI=1S/C24H39N5O3/c1-16(2)29-15-18(14-27-29)13-26-19-8-6-7-9-21(19)32-24(4,5)17(3)12-25-20-10-11-22(30)28-23(20)31/h14-16,19-21,25-26H,3,6-13H2,1-2,4-5H3,(H,28,30,31)/t19-,20?,21-/m0/s1
InChIKeyZBENNUHJMVQYSS-YSTUSHMSSA-N
XLogP2.61
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione?
The IUPAC name of 3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione (CID 146300504) is 3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione.
What is the SMILES notation for 3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione?
The canonical SMILES for 3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione is C=C(CNC1CCC(=O)NC1=O)C(C)(C)O[C@H]1CCCC[C@@H]1NCc1cnn(C(C)C)c1.
What is the InChIKey of 3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione?
The InChIKey is ZBENNUHJMVQYSS-YSTUSHMSSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-16(2)29-15-18(14-27-29)13-26-19-8-6-7-9-21(19)32-24(4,5)17(3)12-25-20-10-11-22(30)28-23(20)31/h14-16,19-21,25-26H,3,6-13H2,1-2,4-5H3,(H,28,30,31)/t19-,20?,21-/m0/s1.
What are the key properties of 3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione?
3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione has a molecular weight of 445.61 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-2-methylidene-3-[(1S,2S)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxybutyl]amino]piperidine-2,6-dione is sourced from PubChem (CID 146300504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).