5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile

C21H26N4O3 — CID 3596591

IUPAC5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Nc3oc(OC)nc32)cc1CCC
InChIInChI=1S/C21H26N4O3/c1-4-6-10-27-16-9-8-14(11-13(16)7-5-2)17-15(12-22)19(23)25-20-18(17)24-21(26-3)28-20/h8-9,11,17,25H,4-7,10,23H2,1-3H3
InChIKeyJEZJNSFRLWDDNM-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.07
Rot. Bonds8

About 5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile

5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile (PubChem CID 3596591) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
PubChem CID3596591
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Nc3oc(OC)nc32)cc1CCC
InChIInChI=1S/C21H26N4O3/c1-4-6-10-27-16-9-8-14(11-13(16)7-5-2)17-15(12-22)19(23)25-20-18(17)24-21(26-3)28-20/h8-9,11,17,25H,4-7,10,23H2,1-3H3
InChIKeyJEZJNSFRLWDDNM-UHFFFAOYSA-N
XLogP4.07
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 7801512
(7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 722164
ethyl (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate
CID 722294
2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 5229918
5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 4016203
(7S)-7-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2,5-dimethyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 1261422
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
(4S)-6-amino-4-(3-butoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7241402
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
CID 19123307
5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione
CID 22458986
(4R)-2-amino-4-(3-methoxy-4-pentoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 40795980
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19123330

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The IUPAC name of 5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile (CID 3596591) is 5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile.
What is the SMILES notation for 5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The canonical SMILES for 5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile is CCCCOc1ccc(C2C(C#N)=C(N)Nc3oc(OC)nc32)cc1CCC.
What is the InChIKey of 5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The InChIKey is JEZJNSFRLWDDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-6-10-27-16-9-8-14(11-13(16)7-5-2)17-15(12-22)19(23)25-20-18(17)24-21(26-3)28-20/h8-9,11,17,25H,4-7,10,23H2,1-3H3.
What are the key properties of 5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile has a molecular weight of 382.46 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile is sourced from PubChem (CID 3596591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).