3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide

C27H26N4O3 — CID 10434112

IUPAC3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESCC1CCCCN1C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12
InChIInChI=1S/C27H26N4O3/c1-18-6-4-5-13-31(18)26(33)15-19-9-10-21(24-8-3-2-7-23(19)24)17-29-30-27(34)20-11-12-25(32)22(14-20)16-28/h2-3,7-12,14,17-18,32H,4-6,13,15H2,1H3,(H,30,34)/b29-17+
InChIKeyWOYOBZXISFCRDD-STBIYBPSSA-N
MW454.53 g/mol
LogP4.12
Rot. Bonds5

About 3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide

3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 10434112) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
PubChem CID10434112
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESCC1CCCCN1C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12
InChIInChI=1S/C27H26N4O3/c1-18-6-4-5-13-31(18)26(33)15-19-9-10-21(24-8-3-2-7-23(19)24)17-29-30-27(34)20-11-12-25(32)22(14-20)16-28/h2-3,7-12,14,17-18,32H,4-6,13,15H2,1H3,(H,30,34)/b29-17+
InChIKeyWOYOBZXISFCRDD-STBIYBPSSA-N
XLogP4.12
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide (CID 10434112) is 3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide is CC1CCCCN1C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12.
What is the InChIKey of 3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is WOYOBZXISFCRDD-STBIYBPSSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-6-4-5-13-31(18)26(33)15-19-9-10-21(24-8-3-2-7-23(19)24)17-29-30-27(34)20-11-12-25(32)22(14-20)16-28/h2-3,7-12,14,17-18,32H,4-6,13,15H2,1H3,(H,30,34)/b29-17+.
What are the key properties of 3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 454.53 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 10434112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).