2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate

C25H27N3O5 — CID 139667213

IUPAC2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN(CCOC(=O)c3ccccc3)CC2=O)[C@@H]1O
InChIInChI=1S/C25H27N3O5/c1-25(2)23(30)22(19-14-17(15-26)8-9-20(19)33-25)28-11-10-27(16-21(28)29)12-13-32-24(31)18-6-4-3-5-7-18/h3-9,14,22-23,30H,10-13,16H2,1-2H3/t22-,23+/m1/s1
InChIKeyBKZXUUMTOFWADS-PKTZIBPZSA-N
MW449.51 g/mol
LogP2.13
Rot. Bonds5

About 2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate

2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate (PubChem CID 139667213) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate
PubChem CID139667213
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN(CCOC(=O)c3ccccc3)CC2=O)[C@@H]1O
InChIInChI=1S/C25H27N3O5/c1-25(2)23(30)22(19-14-17(15-26)8-9-20(19)33-25)28-11-10-27(16-21(28)29)12-13-32-24(31)18-6-4-3-5-7-18/h3-9,14,22-23,30H,10-13,16H2,1-2H3/t22-,23+/m1/s1
InChIKeyBKZXUUMTOFWADS-PKTZIBPZSA-N
XLogP2.13
TPSA103.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 139667245
4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14517479
4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one
CID 19905415
1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid
CID 10021528
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
CID 14511072
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 15007591
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 18644256
[1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide
CID 15680857
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122894
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849
4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122943

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate?
The IUPAC name of 2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate (CID 139667213) is 2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate.
What is the SMILES notation for 2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate?
The canonical SMILES for 2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate is CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN(CCOC(=O)c3ccccc3)CC2=O)[C@@H]1O.
What is the InChIKey of 2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate?
The InChIKey is BKZXUUMTOFWADS-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-25(2)23(30)22(19-14-17(15-26)8-9-20(19)33-25)28-11-10-27(16-21(28)29)12-13-32-24(31)18-6-4-3-5-7-18/h3-9,14,22-23,30H,10-13,16H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of 2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate?
2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate has a molecular weight of 449.51 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate is sourced from PubChem (CID 139667213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).