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

C23H22N6O4 — CID 46044954

IUPACethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3ccccc3c3nnc(-c4ccc([N+](=O)[O-])cc4)n23)C1
InChIInChI=1S/C23H22N6O4/c1-2-33-22(30)16-6-5-13-27(14-16)23-24-19-8-4-3-7-18(19)21-26-25-20(28(21)23)15-9-11-17(12-10-15)29(31)32/h3-4,7-12,16H,2,5-6,13-14H2,1H3
InChIKeyQQFLCPIUMAIAON-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.63
Rot. Bonds5

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

ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate (PubChem CID 46044954) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
PubChem CID46044954
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Nameethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3ccccc3c3nnc(-c4ccc([N+](=O)[O-])cc4)n23)C1
InChIInChI=1S/C23H22N6O4/c1-2-33-22(30)16-6-5-13-27(14-16)23-24-19-8-4-3-7-18(19)21-26-25-20(28(21)23)15-9-11-17(12-10-15)29(31)32/h3-4,7-12,16H,2,5-6,13-14H2,1H3
InChIKeyQQFLCPIUMAIAON-UHFFFAOYSA-N
XLogP3.63
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 93329261
N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide
CID 42864653
[4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 46158543
ethyl 1-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperidine-4-carboxylate
CID 20921636
3-phenyl-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46044977
ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 62006232
ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate
CID 42864342
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate
CID 118952705
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one
CID 46064111
[(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 92993760

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate (CID 46044954) is ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc3ccccc3c3nnc(-c4ccc([N+](=O)[O-])cc4)n23)C1.
What is the InChIKey of ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate?
The InChIKey is QQFLCPIUMAIAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-2-33-22(30)16-6-5-13-27(14-16)23-24-19-8-4-3-7-18(19)21-26-25-20(28(21)23)15-9-11-17(12-10-15)29(31)32/h3-4,7-12,16H,2,5-6,13-14H2,1H3.
What are the key properties of ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate?
ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate is sourced from PubChem (CID 46044954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).