3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide

C21H19N5O5 — CID 11430114

IUPAC3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide
SMILESCCn1cc(C(=O)CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(=O)c2ccc(C)nc21
InChIInChI=1S/C21H19N5O5/c1-3-25-12-17(20(29)16-8-7-13(2)23-21(16)25)18(27)10-19(28)24-22-11-14-5-4-6-15(9-14)26(30)31/h4-9,11-12H,3,10H2,1-2H3,(H,24,28)/b22-11+
InChIKeyMNNMUZRXHSEYCS-SSDVNMTOSA-N
MW421.41 g/mol
LogP2.36
Rot. Bonds7

About 3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide

3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide (PubChem CID 11430114) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is 3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide.

Molecular Properties

Compound Name3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide
PubChem CID11430114
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide
SMILESCCn1cc(C(=O)CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(=O)c2ccc(C)nc21
InChIInChI=1S/C21H19N5O5/c1-3-25-12-17(20(29)16-8-7-13(2)23-21(16)25)18(27)10-19(28)24-22-11-14-5-4-6-15(9-14)26(30)31/h4-9,11-12H,3,10H2,1-2H3,(H,24,28)/b22-11+
InChIKeyMNNMUZRXHSEYCS-SSDVNMTOSA-N
XLogP2.36
TPSA136.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
2-[(6-methyl-2-pyridinyl)carbamoylamino]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 54602538
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 4596802
2-naphthalen-1-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5394055
1-ethyl-7-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70591304
N-[(E)-[(E)-but-2-enylidene]amino]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 45278452
4-hydroxy-N-[(3-nitrophenyl)methylideneamino]pentanamide
CID 2832941
N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 3524333
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 2878758
1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
CID 15697007

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide?
The IUPAC name of 3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide (CID 11430114) is 3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide.
What is the SMILES notation for 3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide?
The canonical SMILES for 3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide is CCn1cc(C(=O)CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(=O)c2ccc(C)nc21.
What is the InChIKey of 3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide?
The InChIKey is MNNMUZRXHSEYCS-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-3-25-12-17(20(29)16-8-7-13(2)23-21(16)25)18(27)10-19(28)24-22-11-14-5-4-6-15(9-14)26(30)31/h4-9,11-12H,3,10H2,1-2H3,(H,24,28)/b22-11+.
What are the key properties of 3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide?
3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide has a molecular weight of 421.41 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3-oxopropanamide is sourced from PubChem (CID 11430114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).