methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate

C23H29N5O3 — CID 135254267

IUPACmethyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate
SMILESC=N/C(=C\c1cc(-c2cnn(C)c2)ccc1C)NC(=O)C1CCN(CC(=O)OC)CC1
InChIInChI=1S/C23H29N5O3/c1-16-5-6-18(20-13-25-27(3)14-20)11-19(16)12-21(24-2)26-23(30)17-7-9-28(10-8-17)15-22(29)31-4/h5-6,11-14,17H,2,7-10,15H2,1,3-4H3,(H,26,30)/b21-12+
InChIKeyXJJPPHODOWVXEP-CIAFOILYSA-N
MW423.52 g/mol
LogP2.40
Rot. Bonds7

About methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate

methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate (PubChem CID 135254267) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate
PubChem CID135254267
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Namemethyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate
SMILESC=N/C(=C\c1cc(-c2cnn(C)c2)ccc1C)NC(=O)C1CCN(CC(=O)OC)CC1
InChIInChI=1S/C23H29N5O3/c1-16-5-6-18(20-13-25-27(3)14-20)11-19(16)12-21(24-2)26-23(30)17-7-9-28(10-8-17)15-22(29)31-4/h5-6,11-14,17H,2,7-10,15H2,1,3-4H3,(H,26,30)/b21-12+
InChIKeyXJJPPHODOWVXEP-CIAFOILYSA-N
XLogP2.40
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-methyl-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-7-azaspiro[3.5]nonane-2-carboxamide
CID 135254338
2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 135254261
N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide
CID 135254256
2-N-methyl-5-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]pyridine-2,5-dicarboxamide
CID 139362993
1-butyl-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]piperidine-4-carboxamide
CID 138586873
2-(4-methoxypiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]acetamide
CID 138589116
N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1-(2-propan-2-yloxyethyl)piperidine-4-carboxamide
CID 138587776
2-(4-methylpiperidin-1-yl)-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 91532617
2-(4-methylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]acetamide
CID 138588375
2-(4-hydroxypiperidin-1-yl)-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetamide
CID 138587464
1-(4-methylpiperidin-1-yl)-3-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]propan-2-one
CID 152879645
2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 90926280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate (CID 135254267) is methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate is C=N/C(=C\c1cc(-c2cnn(C)c2)ccc1C)NC(=O)C1CCN(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate?
The InChIKey is XJJPPHODOWVXEP-CIAFOILYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-16-5-6-18(20-13-25-27(3)14-20)11-19(16)12-21(24-2)26-23(30)17-7-9-28(10-8-17)15-22(29)31-4/h5-6,11-14,17H,2,7-10,15H2,1,3-4H3,(H,26,30)/b21-12+.
What are the key properties of methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate?
methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate has a molecular weight of 423.52 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]carbamoyl]piperidin-1-yl]acetate is sourced from PubChem (CID 135254267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).