(3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide

C18H17N3O4 — CID 95160382

IUPAC(3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cc(C(=O)N2C[C@@H](C(N)=O)Cc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-11-8-13(6-7-15(11)21(24)25)18(23)20-10-14(17(19)22)9-12-4-2-3-5-16(12)20/h2-8,14H,9-10H2,1H3,(H2,19,22)/t14-/m0/s1
InChIKeyDSTMTUQDOYDDQS-AWEZNQCLSA-N
MW339.35 g/mol
LogP2.21
Rot. Bonds3

About (3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide

(3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 95160382) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID95160382
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cc(C(=O)N2C[C@@H](C(N)=O)Cc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-11-8-13(6-7-15(11)21(24)25)18(23)20-10-14(17(19)22)9-12-4-2-3-5-16(12)20/h2-8,14H,9-10H2,1H3,(H2,19,22)/t14-/m0/s1
InChIKeyDSTMTUQDOYDDQS-AWEZNQCLSA-N
XLogP2.21
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone
CID 54506243
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(3-amino-3,4-dihydro-2H-quinolin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107672090
methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17418672
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide
CID 78893635
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120749859
(2R)-1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxamide
CID 40829167
[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone
CID 112736927
(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26466057
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide (CID 95160382) is (3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide is Cc1cc(C(=O)N2C[C@@H](C(N)=O)Cc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of (3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is DSTMTUQDOYDDQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11-8-13(6-7-15(11)21(24)25)18(23)20-10-14(17(19)22)9-12-4-2-3-5-16(12)20/h2-8,14H,9-10H2,1H3,(H2,19,22)/t14-/m0/s1.
What are the key properties of (3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide?
(3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 95160382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).