methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate

C22H25N3O2 — CID 164531264

IUPACmethyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#Cc2cncc(N3CCC(N(C)C)C3)c2)c1
InChIInChI=1S/C22H25N3O2/c1-16-5-7-19(22(26)27-4)12-18(16)8-6-17-11-21(14-23-13-17)25-10-9-20(15-25)24(2)3/h5,7,11-14,20H,9-10,15H2,1-4H3
InChIKeyHQXXBKVWDYRHLW-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.72
Rot. Bonds3

About methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate

methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate (PubChem CID 164531264) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate
PubChem CID164531264
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Namemethyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#Cc2cncc(N3CCC(N(C)C)C3)c2)c1
InChIInChI=1S/C22H25N3O2/c1-16-5-7-19(22(26)27-4)12-18(16)8-6-17-11-21(14-23-13-17)25-10-9-20(15-25)24(2)3/h5,7,11-14,20H,9-10,15H2,1-4H3
InChIKeyHQXXBKVWDYRHLW-UHFFFAOYSA-N
XLogP2.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate
CID 134493078
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 58866923
3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid
CID 170157115
methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate
CID 177268771
N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide
CID 123744933
methyl 6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 66449146
methyl 4-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 114214390
methyl 5-amino-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxylate
CID 114406547
methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate
CID 154693389
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide
CID 58964227
methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate
CID 143882054
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate (CID 164531264) is methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(C#Cc2cncc(N3CCC(N(C)C)C3)c2)c1.
What is the InChIKey of methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate?
The InChIKey is HQXXBKVWDYRHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-5-7-19(22(26)27-4)12-18(16)8-6-17-11-21(14-23-13-17)25-10-9-20(15-25)24(2)3/h5,7,11-14,20H,9-10,15H2,1-4H3.
What are the key properties of methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate?
methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate has a molecular weight of 363.46 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[5-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]-4-methylbenzoate is sourced from PubChem (CID 164531264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).