(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile

C21H26N4O7S — CID 22882638

IUPAC(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCOCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CCS(C)(=O)=O)n2)[C@@H]1O
InChIInChI=1S/C21H26N4O7S/c1-30-12-21(13-31-2)20(27)19(15-10-14(11-22)4-5-16(15)32-21)23-17-6-7-18(26)25(24-17)8-9-33(3,28)29/h4-7,10,19-20,27H,8-9,12-13H2,1-3H3,(H,23,24)/t19-,20+/m1/s1
InChIKeyOROVKHGTYRPPLZ-UXHICEINSA-N
MW478.53 g/mol
LogP0.10
Rot. Bonds9

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

(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 22882638) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile
PubChem CID22882638
Molecular FormulaC21H26N4O7S
Molecular Weight478.53 g/mol
Exact Mass478.15
IUPAC Name(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCOCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CCS(C)(=O)=O)n2)[C@@H]1O
InChIInChI=1S/C21H26N4O7S/c1-30-12-21(13-31-2)20(27)19(15-10-14(11-22)4-5-16(15)32-21)23-17-6-7-18(26)25(24-17)8-9-33(3,28)29/h4-7,10,19-20,27H,8-9,12-13H2,1-3H3,(H,23,24)/t19-,20+/m1/s1
InChIKeyOROVKHGTYRPPLZ-UXHICEINSA-N
XLogP0.10
TPSA152.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile (CID 22882638) is (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile is COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CCS(C)(=O)=O)n2)[C@@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is OROVKHGTYRPPLZ-UXHICEINSA-N. The full InChI is InChI=1S/C21H26N4O7S/c1-30-12-21(13-31-2)20(27)19(15-10-14(11-22)4-5-16(15)32-21)23-17-6-7-18(26)25(24-17)8-9-33(3,28)29/h4-7,10,19-20,27H,8-9,12-13H2,1-3H3,(H,23,24)/t19-,20+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 478.53 g/mol, XLogP of 0.10, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 22882638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).