1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile

C23H21F3N6O5 — CID 177315367

IUPAC1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile
SMILESC[C@@H](Nc1[nH]c(=O)c(C#N)c2c1cc(N1CCOCC1)c(=O)n2C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N6O5/c1-12(13-7-14(23(24,25)26)9-15(8-13)32(35)36)28-20-16-10-18(31-3-5-37-6-4-31)22(34)30(2)19(16)17(11-27)21(33)29-20/h7-10,12H,3-6H2,1-2H3,(H2,28,29,33)/t12-/m1/s1
InChIKeyYGIOOUPJNRTGBG-GFCCVEGCSA-N
MW518.45 g/mol
LogP3.04
Rot. Bonds5

About 1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile

1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile (PubChem CID 177315367) has the molecular formula C23H21F3N6O5 and a molecular weight of 518.45 g/mol. Its IUPAC name is 1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile
PubChem CID177315367
Molecular FormulaC23H21F3N6O5
Molecular Weight518.45 g/mol
Exact Mass518.15
IUPAC Name1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile
SMILESC[C@@H](Nc1[nH]c(=O)c(C#N)c2c1cc(N1CCOCC1)c(=O)n2C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N6O5/c1-12(13-7-14(23(24,25)26)9-15(8-13)32(35)36)28-20-16-10-18(31-3-5-37-6-4-31)22(34)30(2)19(16)17(11-27)21(33)29-20/h7-10,12H,3-6H2,1-2H3,(H2,28,29,33)/t12-/m1/s1
InChIKeyYGIOOUPJNRTGBG-GFCCVEGCSA-N
XLogP3.04
TPSA146.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
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'}

Analyze 1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile?
The IUPAC name of 1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile (CID 177315367) is 1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile.
What is the SMILES notation for 1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile?
The canonical SMILES for 1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile is C[C@@H](Nc1[nH]c(=O)c(C#N)c2c1cc(N1CCOCC1)c(=O)n2C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile?
The InChIKey is YGIOOUPJNRTGBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H21F3N6O5/c1-12(13-7-14(23(24,25)26)9-15(8-13)32(35)36)28-20-16-10-18(31-3-5-37-6-4-31)22(34)30(2)19(16)17(11-27)21(33)29-20/h7-10,12H,3-6H2,1-2H3,(H2,28,29,33)/t12-/m1/s1.
What are the key properties of 1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile?
1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile has a molecular weight of 518.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-morpholin-4-yl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dioxo-6H-1,6-naphthyridine-8-carbonitrile is sourced from PubChem (CID 177315367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).