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

C27H19N7O5 — CID 5236119

IUPAC2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc23)cc1[N+](=O)[O-]
InChIInChI=1S/C27H19N7O5/c35-27(32-18-3-1-17(2-4-18)30-19-9-12-28-13-10-19)22-7-5-20(15-26(22)34(38)39)31-25-11-14-29-24-8-6-21(33(36)37)16-23(24)25/h1-16H,(H,28,30)(H,29,31)(H,32,35)
InChIKeyYUOOWNPVFAMPNZ-UHFFFAOYSA-N
MW521.49 g/mol
LogP6.19
Rot. Bonds8

About 2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide

2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide (PubChem CID 5236119) has the molecular formula C27H19N7O5 and a molecular weight of 521.49 g/mol. Its IUPAC name is 2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide.

Molecular Properties

Compound Name2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
PubChem CID5236119
Molecular FormulaC27H19N7O5
Molecular Weight521.49 g/mol
Exact Mass521.14
IUPAC Name2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc23)cc1[N+](=O)[O-]
InChIInChI=1S/C27H19N7O5/c35-27(32-18-3-1-17(2-4-18)30-19-9-12-28-13-10-19)22-7-5-20(15-26(22)34(38)39)31-25-11-14-29-24-8-6-21(33(36)37)16-23(24)25/h1-16H,(H,28,30)(H,29,31)(H,32,35)
InChIKeyYUOOWNPVFAMPNZ-UHFFFAOYSA-N
XLogP6.19
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 56.19
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The IUPAC name of 2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide (CID 5236119) is 2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide.
What is the SMILES notation for 2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The canonical SMILES for 2-nitro-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[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The InChIKey is YUOOWNPVFAMPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7O5/c35-27(32-18-3-1-17(2-4-18)30-19-9-12-28-13-10-19)22-7-5-20(15-26(22)34(38)39)31-25-11-14-29-24-8-6-21(33(36)37)16-23(24)25/h1-16H,(H,28,30)(H,29,31)(H,32,35).
What are the key properties of 2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide has a molecular weight of 521.49 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide is sourced from PubChem (CID 5236119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).