1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile

C24H21F3N6O4 — CID 177315305

IUPAC1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c2c1cc(N1CC3(COC3)C1)c(=O)n2C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N6O4/c1-13(14-3-16(24(25,26)27)5-17(4-14)33(35)36)30-21-18-6-19(32-9-23(10-32)11-37-12-23)22(34)31(2)20(18)15(7-28)8-29-21/h3-6,8,13H,9-12H2,1-2H3,(H,29,30)/t13-/m1/s1
InChIKeyYIBAPTIGOLFZJM-CYBMUJFWSA-N
MW514.46 g/mol
LogP3.74
Rot. Bonds5

About 1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile

1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile (PubChem CID 177315305) has the molecular formula C24H21F3N6O4 and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile
PubChem CID177315305
Molecular FormulaC24H21F3N6O4
Molecular Weight514.46 g/mol
Exact Mass514.16
IUPAC Name1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c2c1cc(N1CC3(COC3)C1)c(=O)n2C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N6O4/c1-13(14-3-16(24(25,26)27)5-17(4-14)33(35)36)30-21-18-6-19(32-9-23(10-32)11-37-12-23)22(34)31(2)20(18)15(7-28)8-29-21/h3-6,8,13H,9-12H2,1-2H3,(H,29,30)/t13-/m1/s1
InChIKeyYIBAPTIGOLFZJM-CYBMUJFWSA-N
XLogP3.74
TPSA126.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
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 1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile?
The IUPAC name of 1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile (CID 177315305) is 1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile.
What is the SMILES notation for 1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile?
The canonical SMILES for 1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile is C[C@@H](Nc1ncc(C#N)c2c1cc(N1CC3(COC3)C1)c(=O)n2C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile?
The InChIKey is YIBAPTIGOLFZJM-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21F3N6O4/c1-13(14-3-16(24(25,26)27)5-17(4-14)33(35)36)30-21-18-6-19(32-9-23(10-32)11-37-12-23)22(34)31(2)20(18)15(7-28)8-29-21/h3-6,8,13H,9-12H2,1-2H3,(H,29,30)/t13-/m1/s1.
What are the key properties of 1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile?
1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile has a molecular weight of 514.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile is sourced from PubChem (CID 177315305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).