methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate

C22H19N5O5 — CID 134362145

IUPACmethyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)cc(Nc2c(C#N)cnc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O5/c1-31-22(28)17-10-15(26-6-8-32-9-7-26)11-19(21(17)27(29)30)25-20-14(12-23)13-24-18-5-3-2-4-16(18)20/h2-5,10-11,13H,6-9H2,1H3,(H,24,25)
InChIKeyKPNQADAXJOTIMM-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.38
Rot. Bonds5

About methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate

methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate (PubChem CID 134362145) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
PubChem CID134362145
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Namemethyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)cc(Nc2c(C#N)cnc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O5/c1-31-22(28)17-10-15(26-6-8-32-9-7-26)11-19(21(17)27(29)30)25-20-14(12-23)13-24-18-5-3-2-4-16(18)20/h2-5,10-11,13H,6-9H2,1H3,(H,24,25)
InChIKeyKPNQADAXJOTIMM-UHFFFAOYSA-N
XLogP3.38
TPSA130.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
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'}

Analyze methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate with MolForge

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Related Compounds

methyl 3-[(3-chloro-8-fluoroquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
CID 134361742
methyl 5-morpholin-4-yl-3-(naphthalen-2-ylamino)-2-nitrobenzoate
CID 134364274
methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
CID 23489555
2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid
CID 167600659
4-(2-methylanilino)quinoline-3-carbonitrile
CID 10015424
methyl 4-[[3-(morpholine-4-carbonyl)quinolin-4-yl]amino]benzoate
CID 53001664
4-(2-bromo-4-methylanilino)quinoline-3-carbonitrile
CID 43668917
methyl 6-morpholin-4-ylquinoline-4-carboxylate
CID 102941785
4-(2-chloro-5-methylanilino)quinoline-3-carbonitrile
CID 107635172
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
methyl 2-cyclopropyl-6-morpholin-4-yl-1-quinolin-4-ylbenzimidazole-4-carboxylate
CID 134361744
methyl 3-methyl-4-morpholin-4-yl-2-nitrobenzoate
CID 151575136

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate?
The IUPAC name of methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate (CID 134362145) is methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate.
What is the SMILES notation for methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate?
The canonical SMILES for methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate is COC(=O)c1cc(N2CCOCC2)cc(Nc2c(C#N)cnc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate?
The InChIKey is KPNQADAXJOTIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-31-22(28)17-10-15(26-6-8-32-9-7-26)11-19(21(17)27(29)30)25-20-14(12-23)13-24-18-5-3-2-4-16(18)20/h2-5,10-11,13H,6-9H2,1H3,(H,24,25).
What are the key properties of methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate?
methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate has a molecular weight of 433.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyanoquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate is sourced from PubChem (CID 134362145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).