4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide

C27H20N6O3 — CID 4532204

IUPAC4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C27H20N6O3/c34-27(32-21-7-5-19(6-8-21)30-22-11-14-28-15-12-22)18-1-3-20(4-2-18)31-26-13-16-29-25-10-9-23(33(35)36)17-24(25)26/h1-17H,(H,28,30)(H,29,31)(H,32,34)
InChIKeyKUBNLSZSAIOAMS-UHFFFAOYSA-N
MW476.50 g/mol
LogP6.28
Rot. Bonds7

About 4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide

4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide (PubChem CID 4532204) has the molecular formula C27H20N6O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
PubChem CID4532204
Molecular FormulaC27H20N6O3
Molecular Weight476.50 g/mol
Exact Mass476.16
IUPAC Name4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C27H20N6O3/c34-27(32-21-7-5-19(6-8-21)30-22-11-14-28-15-12-22)18-1-3-20(4-2-18)31-26-13-16-29-25-10-9-23(33(35)36)17-24(25)26/h1-17H,(H,28,30)(H,29,31)(H,32,34)
InChIKeyKUBNLSZSAIOAMS-UHFFFAOYSA-N
XLogP6.28
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 56.28
H-Bond Donors ≤ 53
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 4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The IUPAC name of 4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide (CID 4532204) is 4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide.
What is the SMILES notation for 4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The canonical SMILES for 4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide is O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The InChIKey is KUBNLSZSAIOAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O3/c34-27(32-21-7-5-19(6-8-21)30-22-11-14-28-15-12-22)18-1-3-20(4-2-18)31-26-13-16-29-25-10-9-23(33(35)36)17-24(25)26/h1-17H,(H,28,30)(H,29,31)(H,32,34).
What are the key properties of 4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide has a molecular weight of 476.50 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide is sourced from PubChem (CID 4532204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).