(3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile

C22H30N2O4 — CID 167184958

IUPAC(3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC(CO)CC(C)O[C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C22H30N2O4/c1-14(13-25)10-15(2)27-21-20(24-9-5-6-19(24)26)17-11-16(12-23)7-8-18(17)28-22(21,3)4/h7-8,11,14-15,20-21,25H,5-6,9-10,13H2,1-4H3/t14?,15?,20-,21+/m1/s1
InChIKeyHPLSSPPXINGCCF-WOYVVOKSSA-N
MW386.49 g/mol
LogP3.18
Rot. Bonds6

About (3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 167184958) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID167184958
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC(CO)CC(C)O[C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C22H30N2O4/c1-14(13-25)10-15(2)27-21-20(24-9-5-6-19(24)26)17-11-16(12-23)7-8-18(17)28-22(21,3)4/h7-8,11,14-15,20-21,25H,5-6,9-10,13H2,1-4H3/t14?,15?,20-,21+/m1/s1
InChIKeyHPLSSPPXINGCCF-WOYVVOKSSA-N
XLogP3.18
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile (CID 167184958) is (3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile is CC(CO)CC(C)O[C@H]1[C@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of (3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is HPLSSPPXINGCCF-WOYVVOKSSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-14(13-25)10-15(2)27-21-20(24-9-5-6-19(24)26)17-11-16(12-23)7-8-18(17)28-22(21,3)4/h7-8,11,14-15,20-21,25H,5-6,9-10,13H2,1-4H3/t14?,15?,20-,21+/m1/s1.
What are the key properties of (3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 386.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(5-hydroxy-4-methylpentan-2-yl)oxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 167184958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).