[(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone

C25H21N7O4 — CID 92993760

IUPAC[(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
SMILESC[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n23)CCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21N7O4/c1-16-15-29(12-13-30(16)24(33)17-8-10-18(11-9-17)32(34)35)25-26-20-6-3-2-5-19(20)22-27-28-23(31(22)25)21-7-4-14-36-21/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1
InChIKeyMENMIJAKFLBTED-MRXNPFEDSA-N
MW483.49 g/mol
LogP3.80
Rot. Bonds4

About [(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone

[(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 92993760) has the molecular formula C25H21N7O4 and a molecular weight of 483.49 g/mol. Its IUPAC name is [(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID92993760
Molecular FormulaC25H21N7O4
Molecular Weight483.49 g/mol
Exact Mass483.17
IUPAC Name[(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
SMILESC[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n23)CCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21N7O4/c1-16-15-29(12-13-30(16)24(33)17-8-10-18(11-9-17)32(34)35)25-26-20-6-3-2-5-19(20)22-27-28-23(31(22)25)21-7-4-14-36-21/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1
InChIKeyMENMIJAKFLBTED-MRXNPFEDSA-N
XLogP3.80
TPSA122.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.80
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

(2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 46164497
4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 46064617
(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 42864786
3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 92994273
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 92994088
[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 92993910
[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-phenylmethanone
CID 92993815
(4-fluorophenyl)-[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993904
[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 46164390
[4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 46158543
2-methyl-1-[(2R)-2-methyl-4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
CID 92994057
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

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(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) is [(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone is C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n23)CCN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is MENMIJAKFLBTED-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H21N7O4/c1-16-15-29(12-13-30(16)24(33)17-8-10-18(11-9-17)32(34)35)25-26-20-6-3-2-5-19(20)22-27-28-23(31(22)25)21-7-4-14-36-21/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1.
What are the key properties of [(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone?
[(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 483.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 92993760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).