N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

C22H22N4O4 — CID 55839663

IUPACN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)NCCNc3ncccc3C#N)c(=O)oc2c1
InChIInChI=1S/C22H22N4O4/c1-14-17-6-5-16(29-2)12-19(17)30-22(28)18(14)7-8-20(27)24-10-11-26-21-15(13-23)4-3-9-25-21/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyDLFNSNFURAJMJS-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.54
Rot. Bonds8

About N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (PubChem CID 55839663) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
PubChem CID55839663
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)NCCNc3ncccc3C#N)c(=O)oc2c1
InChIInChI=1S/C22H22N4O4/c1-14-17-6-5-16(29-2)12-19(17)30-22(28)18(14)7-8-20(27)24-10-11-26-21-15(13-23)4-3-9-25-21/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyDLFNSNFURAJMJS-UHFFFAOYSA-N
XLogP2.54
TPSA117.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (CID 55839663) is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is COc1ccc2c(C)c(CCC(=O)NCCNc3ncccc3C#N)c(=O)oc2c1.
What is the InChIKey of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The InChIKey is DLFNSNFURAJMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-17-6-5-16(29-2)12-19(17)30-22(28)18(14)7-8-20(27)24-10-11-26-21-15(13-23)4-3-9-25-21/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide has a molecular weight of 406.44 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 55839663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).