(4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile

C16H15N3O2 — CID 765477

IUPAC(4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESC[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cccnc1
InChIInChI=1S/C16H15N3O2/c1-9-5-12(20)15-13(6-9)21-16(18)11(7-17)14(15)10-3-2-4-19-8-10/h2-4,8-9,14H,5-6,18H2,1H3/t9-,14-/m1/s1
InChIKeyKGOHKIXLJKJVSY-YMTOWFKASA-N
MW281.31 g/mol
LogP2.14
Rot. Bonds1

About (4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 765477) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is (4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID765477
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name(4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESC[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cccnc1
InChIInChI=1S/C16H15N3O2/c1-9-5-12(20)15-13(6-9)21-16(18)11(7-17)14(15)10-3-2-4-19-8-10/h2-4,8-9,14H,5-6,18H2,1H3/t9-,14-/m1/s1
InChIKeyKGOHKIXLJKJVSY-YMTOWFKASA-N
XLogP2.14
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,7S)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 701196
2-amino-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 46245176
2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839204
(4R,7R)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 765331
(4S,7S)-2-amino-4-[4-(dimethylamino)phenyl]-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 766266
2-amino-4-(furan-3-yl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839155
2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839202
(4R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 975050
(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068230
(4S,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533869
(4R,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533868
2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839016

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 765477) is (4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile is C[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cccnc1.
What is the InChIKey of (4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is KGOHKIXLJKJVSY-YMTOWFKASA-N. The full InChI is InChI=1S/C16H15N3O2/c1-9-5-12(20)15-13(6-9)21-16(18)11(7-17)14(15)10-3-2-4-19-8-10/h2-4,8-9,14H,5-6,18H2,1H3/t9-,14-/m1/s1.
What are the key properties of (4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 281.31 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 765477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).