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

C19H22N4O3 — CID 7801512

IUPAC(7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
SMILESCCCCOc1ccc([C@H]2C(C#N)=C(N)Nc3oc(OC)nc32)cc1C
InChIInChI=1S/C19H22N4O3/c1-4-5-8-25-14-7-6-12(9-11(14)2)15-13(10-20)17(21)23-18-16(15)22-19(24-3)26-18/h6-7,9,15,23H,4-5,8,21H2,1-3H3/t15-/m0/s1
InChIKeyDEKOSSXXSHOPJS-HNNXBMFYSA-N
MW354.41 g/mol
LogP3.42
Rot. Bonds6

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

(7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile (PubChem CID 7801512) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name(7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
PubChem CID7801512
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
SMILESCCCCOc1ccc([C@H]2C(C#N)=C(N)Nc3oc(OC)nc32)cc1C
InChIInChI=1S/C19H22N4O3/c1-4-5-8-25-14-7-6-12(9-11(14)2)15-13(10-20)17(21)23-18-16(15)22-19(24-3)26-18/h6-7,9,15,23H,4-5,8,21H2,1-3H3/t15-/m0/s1
InChIKeyDEKOSSXXSHOPJS-HNNXBMFYSA-N
XLogP3.42
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 3596591
(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
5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 4016203
2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 5229918
(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
ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate
CID 5107788
(4S)-6-amino-4-(3-butoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7241402
2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169396506
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109

Frequently Asked Questions

What is the IUPAC name of (7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The IUPAC name of (7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile (CID 7801512) is (7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile.
What is the SMILES notation for (7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The canonical SMILES for (7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile is CCCCOc1ccc([C@H]2C(C#N)=C(N)Nc3oc(OC)nc32)cc1C.
What is the InChIKey of (7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The InChIKey is DEKOSSXXSHOPJS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-4-5-8-25-14-7-6-12(9-11(14)2)15-13(10-20)17(21)23-18-16(15)22-19(24-3)26-18/h6-7,9,15,23H,4-5,8,21H2,1-3H3/t15-/m0/s1.
What are the key properties of (7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
(7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile is sourced from PubChem (CID 7801512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).