(3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C21H24N2O5 — CID 67821288

IUPAC(3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc(C(O)CCCO)cc2=O)[C@@H]1O
InChIInChI=1S/C21H24N2O5/c1-21(2)20(27)19(15-10-13(12-22)5-6-17(15)28-21)23-8-7-14(11-18(23)26)16(25)4-3-9-24/h5-8,10-11,16,19-20,24-25,27H,3-4,9H2,1-2H3/t16?,19-,20+/m1/s1
InChIKeyKKXMECHOCOOAEH-OHAXFNJZSA-N
MW384.43 g/mol
LogP1.65
Rot. Bonds5

About (3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 67821288) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID67821288
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc(C(O)CCCO)cc2=O)[C@@H]1O
InChIInChI=1S/C21H24N2O5/c1-21(2)20(27)19(15-10-13(12-22)5-6-17(15)28-21)23-8-7-14(11-18(23)26)16(25)4-3-9-24/h5-8,10-11,16,19-20,24-25,27H,3-4,9H2,1-2H3/t16?,19-,20+/m1/s1
InChIKeyKKXMECHOCOOAEH-OHAXFNJZSA-N
XLogP1.65
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

[6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092524
[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092596
[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate
CID 22122800
1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(1-hydroxypropyl)pyridin-2-one
CID 139980053
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
CID 14511072
4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122943
3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
CID 14182577
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile
CID 22844947
4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122687
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22844951
3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122894

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 67821288) is (3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc(C(O)CCCO)cc2=O)[C@@H]1O.
What is the InChIKey of (3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is KKXMECHOCOOAEH-OHAXFNJZSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-21(2)20(27)19(15-10-13(12-22)5-6-17(15)28-21)23-8-7-14(11-18(23)26)16(25)4-3-9-24/h5-8,10-11,16,19-20,24-25,27H,3-4,9H2,1-2H3/t16?,19-,20+/m1/s1.
What are the key properties of (3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 384.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 67821288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).