7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile

C24H20N6O2 — CID 176809621

IUPAC7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILES[C-]#[N+]c1c(N2CCC(c3nc4cc(C)ccc4o3)CC2)c2nc(C#N)ccc2n(C)c1=O
InChIInChI=1S/C24H20N6O2/c1-14-4-7-19-17(12-14)28-23(32-19)15-8-10-30(11-9-15)22-20-18(6-5-16(13-25)27-20)29(3)24(31)21(22)26-2/h4-7,12,15H,8-11H2,1,3H3
InChIKeyVCRPCEHFANUCFU-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.19
Rot. Bonds2

About 7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile

7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 176809621) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID176809621
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Name7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILES[C-]#[N+]c1c(N2CCC(c3nc4cc(C)ccc4o3)CC2)c2nc(C#N)ccc2n(C)c1=O
InChIInChI=1S/C24H20N6O2/c1-14-4-7-19-17(12-14)28-23(32-19)15-8-10-30(11-9-15)22-20-18(6-5-16(13-25)27-20)29(3)24(31)21(22)26-2/h4-7,12,15H,8-11H2,1,3H3
InChIKeyVCRPCEHFANUCFU-UHFFFAOYSA-N
XLogP4.19
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 176809621) is 7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile is [C-]#[N+]c1c(N2CCC(c3nc4cc(C)ccc4o3)CC2)c2nc(C#N)ccc2n(C)c1=O.
What is the InChIKey of 7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is VCRPCEHFANUCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-14-4-7-19-17(12-14)28-23(32-19)15-8-10-30(11-9-15)22-20-18(6-5-16(13-25)27-20)29(3)24(31)21(22)26-2/h4-7,12,15H,8-11H2,1,3H3.
What are the key properties of 7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile?
7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 424.46 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-5-methyl-8-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 176809621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).