N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide

C22H28N2O5 — CID 101156063

IUPACN-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide
SMILESCCCCC(=O)/N=c1\oc(CCCC)c(C#N)c2cc(OC)c(OC)c(OC)c12
InChIInChI=1S/C22H28N2O5/c1-6-8-10-16-15(13-23)14-12-17(26-3)20(27-4)21(28-5)19(14)22(29-16)24-18(25)11-9-7-2/h12H,6-11H2,1-5H3/b24-22-
InChIKeyFTOMBTJQXLKGGS-GYHWCHFESA-N
MW400.48 g/mol
LogP4.29
Rot. Bonds9

About N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide

N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide (PubChem CID 101156063) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide.

Molecular Properties

Compound NameN-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide
PubChem CID101156063
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC NameN-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide
SMILESCCCCC(=O)/N=c1\oc(CCCC)c(C#N)c2cc(OC)c(OC)c(OC)c12
InChIInChI=1S/C22H28N2O5/c1-6-8-10-16-15(13-23)14-12-17(26-3)20(27-4)21(28-5)19(14)22(29-16)24-18(25)11-9-7-2/h12H,6-11H2,1-5H3/b24-22-
InChIKeyFTOMBTJQXLKGGS-GYHWCHFESA-N
XLogP4.29
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide?
The IUPAC name of N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide (CID 101156063) is N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide.
What is the SMILES notation for N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide?
The canonical SMILES for N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide is CCCCC(=O)/N=c1\oc(CCCC)c(C#N)c2cc(OC)c(OC)c(OC)c12.
What is the InChIKey of N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide?
The InChIKey is FTOMBTJQXLKGGS-GYHWCHFESA-N. The full InChI is InChI=1S/C22H28N2O5/c1-6-8-10-16-15(13-23)14-12-17(26-3)20(27-4)21(28-5)19(14)22(29-16)24-18(25)11-9-7-2/h12H,6-11H2,1-5H3/b24-22-.
What are the key properties of N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide?
N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide has a molecular weight of 400.48 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide is sourced from PubChem (CID 101156063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).