(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile

C17H18N4O3 — CID 22846571

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCn1nc(N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)ccc1=O
InChIInChI=1S/C17H18N4O3/c1-17(2)16(23)15(19-13-6-7-14(22)21(3)20-13)11-8-10(9-18)4-5-12(11)24-17/h4-8,15-16,23H,1-3H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyVQSIKIJIQLINRC-CVEARBPZSA-N
MW326.36 g/mol
LogP1.34
Rot. Bonds2

About (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 22846571) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile
PubChem CID22846571
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCn1nc(N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)ccc1=O
InChIInChI=1S/C17H18N4O3/c1-17(2)16(23)15(19-13-6-7-14(22)21(3)20-13)11-8-10(9-18)4-5-12(11)24-17/h4-8,15-16,23H,1-3H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyVQSIKIJIQLINRC-CVEARBPZSA-N
XLogP1.34
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile
CID 10646288
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile
CID 22882638
4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14650532
(3S,4R)-4-[(2-fluoro-3-oxocyclopenten-1-yl)amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14301324
3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14798425
3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122894
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1,5-dimethylpyrazol-3-yl)phenyl]urea
CID 18950811
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
(3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 57042419

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile (CID 22846571) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile is Cn1nc(N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)ccc1=O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is VQSIKIJIQLINRC-CVEARBPZSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-17(2)16(23)15(19-13-6-7-14(22)21(3)20-13)11-8-10(9-18)4-5-12(11)24-17/h4-8,15-16,23H,1-3H3,(H,19,20)/t15-,16+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 326.36 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 22846571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).