N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide

C23H28N4O3 — CID 167878972

IUPACN-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide
SMILESC[C@H]1C[C@H](NC(=O)c2c[nH]c(=O)c3cnccc23)CN(C(=O)C=C2CCCCC2)C1
InChIInChI=1S/C23H28N4O3/c1-15-9-17(14-27(13-15)21(28)10-16-5-3-2-4-6-16)26-23(30)20-12-25-22(29)19-11-24-8-7-18(19)20/h7-8,10-12,15,17H,2-6,9,13-14H2,1H3,(H,25,29)(H,26,30)/t15-,17-/m0/s1
InChIKeyWSZNVWHVROFBRI-RDJZCZTQSA-N
MW408.50 g/mol
LogP2.78
Rot. Bonds3

About N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide

N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide (PubChem CID 167878972) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide
PubChem CID167878972
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide
SMILESC[C@H]1C[C@H](NC(=O)c2c[nH]c(=O)c3cnccc23)CN(C(=O)C=C2CCCCC2)C1
InChIInChI=1S/C23H28N4O3/c1-15-9-17(14-27(13-15)21(28)10-16-5-3-2-4-6-16)26-23(30)20-12-25-22(29)19-11-24-8-7-18(19)20/h7-8,10-12,15,17H,2-6,9,13-14H2,1H3,(H,25,29)(H,26,30)/t15-,17-/m0/s1
InChIKeyWSZNVWHVROFBRI-RDJZCZTQSA-N
XLogP2.78
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide?
The IUPAC name of N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide (CID 167878972) is N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide.
What is the SMILES notation for N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide?
The canonical SMILES for N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide is C[C@H]1C[C@H](NC(=O)c2c[nH]c(=O)c3cnccc23)CN(C(=O)C=C2CCCCC2)C1.
What is the InChIKey of N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide?
The InChIKey is WSZNVWHVROFBRI-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-15-9-17(14-27(13-15)21(28)10-16-5-3-2-4-6-16)26-23(30)20-12-25-22(29)19-11-24-8-7-18(19)20/h7-8,10-12,15,17H,2-6,9,13-14H2,1H3,(H,25,29)(H,26,30)/t15-,17-/m0/s1.
What are the key properties of N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide?
N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-(2-cyclohexylideneacetyl)-5-methylpiperidin-3-yl]-1-oxo-2H-2,7-naphthyridine-4-carboxamide is sourced from PubChem (CID 167878972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).