4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide

C26H20N4O6 — CID 18859292

IUPAC4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
SMILESCOc1ccc2cc3c(nc2c1)N(c1ccc(C(=O)Nc2cc4c(cc2[N+](=O)[O-])OCO4)cc1)CC3
InChIInChI=1S/C26H20N4O6/c1-34-19-7-4-16-10-17-8-9-29(25(17)27-20(16)11-19)18-5-2-15(3-6-18)26(31)28-21-12-23-24(36-14-35-23)13-22(21)30(32)33/h2-7,10-13H,8-9,14H2,1H3,(H,28,31)
InChIKeyCJGVCTAQTNGGST-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.83
Rot. Bonds5

About 4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide

4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide (PubChem CID 18859292) has the molecular formula C26H20N4O6 and a molecular weight of 484.47 g/mol. Its IUPAC name is 4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide.

Molecular Properties

Compound Name4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
PubChem CID18859292
Molecular FormulaC26H20N4O6
Molecular Weight484.47 g/mol
Exact Mass484.14
IUPAC Name4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
SMILESCOc1ccc2cc3c(nc2c1)N(c1ccc(C(=O)Nc2cc4c(cc2[N+](=O)[O-])OCO4)cc1)CC3
InChIInChI=1S/C26H20N4O6/c1-34-19-7-4-16-10-17-8-9-29(25(17)27-20(16)11-19)18-5-2-15(3-6-18)26(31)28-21-12-23-24(36-14-35-23)13-22(21)30(32)33/h2-7,10-13H,8-9,14H2,1H3,(H,28,31)
InChIKeyCJGVCTAQTNGGST-UHFFFAOYSA-N
XLogP4.83
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(2,5-dimethylphenyl)-4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzamide
CID 18859194
N-(4-iodophenyl)-4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzamide
CID 18859249
4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 18859300
methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate
CID 18859254
N-(4-chloro-2-methylphenyl)-4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzamide
CID 18859191
4-(7-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-nitrophenyl)benzamide
CID 18859076
N-(5-chloro-2-pyridinyl)-4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzamide
CID 18859231
N-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-4-nitrobenzamide
CID 18859307
4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(2-phenylethyl)benzamide
CID 18859211
methyl 2-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18859199
4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 18859143
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzamide
CID 18859173

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide?
The IUPAC name of 4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide (CID 18859292) is 4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide.
What is the SMILES notation for 4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide?
The canonical SMILES for 4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide is COc1ccc2cc3c(nc2c1)N(c1ccc(C(=O)Nc2cc4c(cc2[N+](=O)[O-])OCO4)cc1)CC3.
What is the InChIKey of 4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide?
The InChIKey is CJGVCTAQTNGGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O6/c1-34-19-7-4-16-10-17-8-9-29(25(17)27-20(16)11-19)18-5-2-15(3-6-18)26(31)28-21-12-23-24(36-14-35-23)13-22(21)30(32)33/h2-7,10-13H,8-9,14H2,1H3,(H,28,31).
What are the key properties of 4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide?
4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide has a molecular weight of 484.47 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)benzamide is sourced from PubChem (CID 18859292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).