methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate

C25H30N4O3 — CID 134493078

IUPACmethyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#Cc2ccc(NC(=O)CN3CCC(N(C)C)CC3)nc2)c1
InChIInChI=1S/C25H30N4O3/c1-18-5-8-21(25(31)32-4)15-20(18)9-6-19-7-10-23(26-16-19)27-24(30)17-29-13-11-22(12-14-29)28(2)3/h5,7-8,10,15-16,22H,11-14,17H2,1-4H3,(H,26,27,30)
InChIKeyFPJXUSKMERLJIJ-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.54
Rot. Bonds5

About methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate

methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate (PubChem CID 134493078) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate
PubChem CID134493078
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Namemethyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#Cc2ccc(NC(=O)CN3CCC(N(C)C)CC3)nc2)c1
InChIInChI=1S/C25H30N4O3/c1-18-5-8-21(25(31)32-4)15-20(18)9-6-19-7-10-23(26-16-19)27-24(30)17-29-13-11-22(12-14-29)28(2)3/h5,7-8,10,15-16,22H,11-14,17H2,1-4H3,(H,26,27,30)
InChIKeyFPJXUSKMERLJIJ-UHFFFAOYSA-N
XLogP2.54
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate
CID 164531264
N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide
CID 175091743
N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide
CID 175087527
5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine
CID 139418021
methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
CID 55626116
2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]acetamide
CID 124749664
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]acetamide
CID 124749663
3-[2-[6-(cyclopropanecarbonylamino)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 155207034
2-amino-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]acetamide;trihydrochloride
CID 119903679
methyl 3-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]carbamoyl]benzoate
CID 55761750
methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
CID 166356105
dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 18292355

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate (CID 134493078) is methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(C#Cc2ccc(NC(=O)CN3CCC(N(C)C)CC3)nc2)c1.
What is the InChIKey of methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate?
The InChIKey is FPJXUSKMERLJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18-5-8-21(25(31)32-4)15-20(18)9-6-19-7-10-23(26-16-19)27-24(30)17-29-13-11-22(12-14-29)28(2)3/h5,7-8,10,15-16,22H,11-14,17H2,1-4H3,(H,26,27,30).
What are the key properties of methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate?
methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate has a molecular weight of 434.54 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate is sourced from PubChem (CID 134493078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).