N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal

C28H31N5O3 — CID 142143492

IUPACN-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal
SMILESCNc1cccc(-c2cc(-c3ccccc3O)nc(NC=O)c2C#N)c1.O=CCCN1CCCCC1
InChIInChI=1S/C20H16N4O2.C8H15NO/c1-22-14-6-4-5-13(9-14)16-10-18(15-7-2-3-8-19(15)26)24-20(23-12-25)17(16)11-21;10-8-4-7-9-5-2-1-3-6-9/h2-10,12,22,26H,1H3,(H,23,24,25);8H,1-7H2
InChIKeyYHDLDMDLOIPIJW-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.66
Rot. Bonds8

About N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal

N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal (PubChem CID 142143492) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal.

Molecular Properties

Compound NameN-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal
PubChem CID142143492
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC NameN-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal
SMILESCNc1cccc(-c2cc(-c3ccccc3O)nc(NC=O)c2C#N)c1.O=CCCN1CCCCC1
InChIInChI=1S/C20H16N4O2.C8H15NO/c1-22-14-6-4-5-13(9-14)16-10-18(15-7-2-3-8-19(15)26)24-20(23-12-25)17(16)11-21;10-8-4-7-9-5-2-1-3-6-9/h2-10,12,22,26H,1H3,(H,23,24,25);8H,1-7H2
InChIKeyYHDLDMDLOIPIJW-UHFFFAOYSA-N
XLogP4.66
TPSA118.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal?
The IUPAC name of N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal (CID 142143492) is N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal.
What is the SMILES notation for N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal?
The canonical SMILES for N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal is CNc1cccc(-c2cc(-c3ccccc3O)nc(NC=O)c2C#N)c1.O=CCCN1CCCCC1.
What is the InChIKey of N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal?
The InChIKey is YHDLDMDLOIPIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2.C8H15NO/c1-22-14-6-4-5-13(9-14)16-10-18(15-7-2-3-8-19(15)26)24-20(23-12-25)17(16)11-21;10-8-4-7-9-5-2-1-3-6-9/h2-10,12,22,26H,1H3,(H,23,24,25);8H,1-7H2.
What are the key properties of N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal?
N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal has a molecular weight of 485.59 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(2-hydroxyphenyl)-4-[3-(methylamino)phenyl]-2-pyridinyl]formamide;3-piperidin-1-ylpropanal is sourced from PubChem (CID 142143492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).