7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride

C21H18ClN5O4 — CID 44529489

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccc([N+](=O)[O-])cc3)c(C(N)=O)cnc2c1.Cl
InChIInChI=1S/C21H17N5O4.ClH/c1-11-19(12(2)30-25-11)13-3-8-16-18(9-13)23-10-17(21(22)27)20(16)24-14-4-6-15(7-5-14)26(28)29;/h3-10H,1-2H3,(H2,22,27)(H,23,24);1H
InChIKeyLQTCSGMSUZWXTK-UHFFFAOYSA-N
MW439.86 g/mol
LogP4.68
Rot. Bonds5

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride

7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride (PubChem CID 44529489) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride
PubChem CID44529489
Molecular FormulaC21H18ClN5O4
Molecular Weight439.86 g/mol
Exact Mass439.10
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccc([N+](=O)[O-])cc3)c(C(N)=O)cnc2c1.Cl
InChIInChI=1S/C21H17N5O4.ClH/c1-11-19(12(2)30-25-11)13-3-8-16-18(9-13)23-10-17(21(22)27)20(16)24-14-4-6-15(7-5-14)26(28)29;/h3-10H,1-2H3,(H2,22,27)(H,23,24);1H
InChIKeyLQTCSGMSUZWXTK-UHFFFAOYSA-N
XLogP4.68
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride (CID 44529489) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride is Cc1noc(C)c1-c1ccc2c(Nc3ccc([N+](=O)[O-])cc3)c(C(N)=O)cnc2c1.Cl.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride?
The InChIKey is LQTCSGMSUZWXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4.ClH/c1-11-19(12(2)30-25-11)13-3-8-16-18(9-13)23-10-17(21(22)27)20(16)24-14-4-6-15(7-5-14)26(28)29;/h3-10H,1-2H3,(H2,22,27)(H,23,24);1H.
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride has a molecular weight of 439.86 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-nitroanilino)quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44529489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).