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

C16H16N4O2 — CID 722164

IUPAC(7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Nc3oc(C)nc32)cc1C
InChIInChI=1S/C16H16N4O2/c1-8-6-10(4-5-12(8)21-3)13-11(7-17)15(18)20-16-14(13)19-9(2)22-16/h4-6,13,20H,18H2,1-3H3/t13-/m0/s1
InChIKeyRZIRHVJGQKVAFB-ZDUSSCGKSA-N
MW296.33 g/mol
LogP2.55
Rot. Bonds2

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

(7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile (PubChem CID 722164) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name(7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
PubChem CID722164
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Nc3oc(C)nc32)cc1C
InChIInChI=1S/C16H16N4O2/c1-8-6-10(4-5-12(8)21-3)13-11(7-17)15(18)20-16-14(13)19-9(2)22-16/h4-6,13,20H,18H2,1-3H3/t13-/m0/s1
InChIKeyRZIRHVJGQKVAFB-ZDUSSCGKSA-N
XLogP2.55
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 3596591
(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 (7S)-5-amino-6-cyano-7-(4-fluorophenyl)-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate
CID 722294
(7R)-5-amino-7-[(1S)-cyclohex-3-en-1-yl]-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 7376146
(7R)-5-amino-7-[(1R)-cyclohex-3-en-1-yl]-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 7376144
5-amino-2-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 5123168
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660
(4S,7R)-2-amino-4-(4-methoxy-3-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068132
2-amino-4-(2-methoxyphenyl)-6-sulfanyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 3745030
5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 4016203
5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 23792988

Frequently Asked Questions

What is the IUPAC name of (7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The IUPAC name of (7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile (CID 722164) is (7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile.
What is the SMILES notation for (7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The canonical SMILES for (7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)Nc3oc(C)nc32)cc1C.
What is the InChIKey of (7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The InChIKey is RZIRHVJGQKVAFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-8-6-10(4-5-12(8)21-3)13-11(7-17)15(18)20-16-14(13)19-9(2)22-16/h4-6,13,20H,18H2,1-3H3/t13-/m0/s1.
What are the key properties of (7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
(7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile is sourced from PubChem (CID 722164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).