N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide

C28H21ClN8O5 — CID 175176861

About N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide

N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide (PubChem CID 175176861) has the molecular formula C28H21ClN8O5 and a molecular weight of 584.98 g/mol. Its IUPAC name is N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide
• PubChem CID: 175176861
• Molecular Formula: C28H21ClN8O5
• Molecular Weight: 584.98 g/mol
• Exact Mass: 584.13
• IUPAC Name: N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide
• SMILES: COc1cn(C(=Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2N)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C28H21ClN8O5/c1-42-26-15-35(27(38)14-21(26)20-12-18(29)7-10-24(20)36-16-31-33-34-36)25(11-17-5-3-2-4-6-17)28(39)32-23-9-8-19(37(40)41)13-22(23)30/h2-16H,30H2,1H3,(H,32,39)
• InChIKey: KSCZPQRRAZGDEL-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 173.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.98
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide?

The IUPAC name of N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide (CID 175176861) is N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide?

The canonical SMILES for N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide is COc1cn(C(=Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2N)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide?

The InChIKey is KSCZPQRRAZGDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN8O5/c1-42-26-15-35(27(38)14-21(26)20-12-18(29)7-10-24(20)36-16-31-33-34-36)25(11-17-5-3-2-4-6-17)28(39)32-23-9-8-19(37(40)41)13-22(23)30/h2-16H,30H2,1H3,(H,32,39).

What are the key properties of N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide?

N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide has a molecular weight of 584.98 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-4-nitrophenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 175176861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).