ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate

C24H29N5O2 — CID 133388589

IUPACethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)c(C)ccc2c1N1CCCC(c2nnc3n2CCC3)C1
InChIInChI=1S/C24H29N5O2/c1-4-31-24(30)19-13-25-21-16(3)15(2)9-10-18(21)22(19)28-11-5-7-17(14-28)23-27-26-20-8-6-12-29(20)23/h9-10,13,17H,4-8,11-12,14H2,1-3H3
InChIKeyQFYHAZBGHNMCLR-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.95
Rot. Bonds4

About ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate

ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate (PubChem CID 133388589) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate
PubChem CID133388589
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Nameethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)c(C)ccc2c1N1CCCC(c2nnc3n2CCC3)C1
InChIInChI=1S/C24H29N5O2/c1-4-31-24(30)19-13-25-21-16(3)15(2)9-10-18(21)22(19)28-11-5-7-17(14-28)23-27-26-20-8-6-12-29(20)23/h9-10,13,17H,4-8,11-12,14H2,1-3H3
InChIKeyQFYHAZBGHNMCLR-UHFFFAOYSA-N
XLogP3.95
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate
CID 133448340
ethyl 4-[2-(hydroxymethyl)morpholin-4-yl]-7,8-dimethylquinoline-3-carboxylate
CID 133368783
ethyl 6-methyl-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]quinoline-3-carboxylate
CID 133448811
ethyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
CID 12778914
ethyl 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
CID 133448316
ethyl 6,8-dimethyl-4-(4-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 135272181
1-(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 122048537
1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 166189095
ethyl 8-bromo-4-(4-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 163201437
ethyl 6-ethoxy-4-(3-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 4157109
ethyl 7,8-dimethyl-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate
CID 1088949
ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 591709

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate (CID 133388589) is ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(C)c(C)ccc2c1N1CCCC(c2nnc3n2CCC3)C1.
What is the InChIKey of ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate?
The InChIKey is QFYHAZBGHNMCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-4-31-24(30)19-13-25-21-16(3)15(2)9-10-18(21)22(19)28-11-5-7-17(14-28)23-27-26-20-8-6-12-29(20)23/h9-10,13,17H,4-8,11-12,14H2,1-3H3.
What are the key properties of ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate?
ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-7,8-dimethylquinoline-3-carboxylate is sourced from PubChem (CID 133388589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).