(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide

C20H14N4O5 — CID 55942964

IUPAC(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
SMILESC[C@@H](C(=O)Nc1ccc2ccccc2n1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H14N4O5/c1-11(18(25)22-16-10-9-12-5-2-3-7-14(12)21-16)23-19(26)13-6-4-8-15(24(28)29)17(13)20(23)27/h2-11H,1H3,(H,21,22,25)/t11-/m0/s1
InChIKeyZTTRZNWPPHEJCI-NSHDSACASA-N
MW390.36 g/mol
LogP2.77
Rot. Bonds4

About (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide

(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide (PubChem CID 55942964) has the molecular formula C20H14N4O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
PubChem CID55942964
Molecular FormulaC20H14N4O5
Molecular Weight390.36 g/mol
Exact Mass390.10
IUPAC Name(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
SMILESC[C@@H](C(=O)Nc1ccc2ccccc2n1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H14N4O5/c1-11(18(25)22-16-10-9-12-5-2-3-7-14(12)21-16)23-19(26)13-6-4-8-15(24(28)29)17(13)20(23)27/h2-11H,1H3,(H,21,22,25)/t11-/m0/s1
InChIKeyZTTRZNWPPHEJCI-NSHDSACASA-N
XLogP2.77
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
CID 55936216
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 43043205
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 55341102
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727456
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727135
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide?
The IUPAC name of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide (CID 55942964) is (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide?
The canonical SMILES for (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide is C[C@@H](C(=O)Nc1ccc2ccccc2n1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide?
The InChIKey is ZTTRZNWPPHEJCI-NSHDSACASA-N. The full InChI is InChI=1S/C20H14N4O5/c1-11(18(25)22-16-10-9-12-5-2-3-7-14(12)21-16)23-19(26)13-6-4-8-15(24(28)29)17(13)20(23)27/h2-11H,1H3,(H,21,22,25)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide?
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide has a molecular weight of 390.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide is sourced from PubChem (CID 55942964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).