ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate

C25H27N5O4 — CID 93329261

IUPACethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nc3ccccc3c3nnc(-c4ccc(OC)c(OC)c4)n23)C1
InChIInChI=1S/C25H27N5O4/c1-4-34-24(31)17-8-7-13-29(15-17)25-26-19-10-6-5-9-18(19)23-28-27-22(30(23)25)16-11-12-20(32-2)21(14-16)33-3/h5-6,9-12,14,17H,4,7-8,13,15H2,1-3H3/t17-/m1/s1
InChIKeyIZJTVTOUPOKMGQ-QGZVFWFLSA-N
MW461.52 g/mol
LogP3.74
Rot. Bonds6

About ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate

ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate (PubChem CID 93329261) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
PubChem CID93329261
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Nameethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nc3ccccc3c3nnc(-c4ccc(OC)c(OC)c4)n23)C1
InChIInChI=1S/C25H27N5O4/c1-4-34-24(31)17-8-7-13-29(15-17)25-26-19-10-6-5-9-18(19)23-28-27-22(30(23)25)16-11-12-20(32-2)21(14-16)33-3/h5-6,9-12,14,17H,4,7-8,13,15H2,1-3H3/t17-/m1/s1
InChIKeyIZJTVTOUPOKMGQ-QGZVFWFLSA-N
XLogP3.74
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 46044954
N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide
CID 42864653
ethyl 1-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperidine-4-carboxylate
CID 20921636
cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045091
ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 50814896
cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993909
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate
CID 169214498
3-phenyl-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46044977
2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 92993931
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate (CID 93329261) is ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3c3nnc(-c4ccc(OC)c(OC)c4)n23)C1.
What is the InChIKey of ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate?
The InChIKey is IZJTVTOUPOKMGQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-4-34-24(31)17-8-7-13-29(15-17)25-26-19-10-6-5-9-18(19)23-28-27-22(30(23)25)16-11-12-20(32-2)21(14-16)33-3/h5-6,9-12,14,17H,4,7-8,13,15H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate is sourced from PubChem (CID 93329261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).