(3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C23H25N3O3 — CID 70465311

IUPAC(3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](C2NCCN(Cc3ccccc3)C2=O)[C@@H]1O
InChIInChI=1S/C23H25N3O3/c1-23(2)21(27)19(17-12-16(13-24)8-9-18(17)29-23)20-22(28)26(11-10-25-20)14-15-6-4-3-5-7-15/h3-9,12,19-21,25,27H,10-11,14H2,1-2H3/t19-,20?,21-/m0/s1
InChIKeyMXQBONQXIBBBSP-YSTUSHMSSA-N
MW391.47 g/mol
LogP2.17
Rot. Bonds3

About (3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 70465311) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID70465311
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](C2NCCN(Cc3ccccc3)C2=O)[C@@H]1O
InChIInChI=1S/C23H25N3O3/c1-23(2)21(27)19(17-12-16(13-24)8-9-18(17)29-23)20-22(28)26(11-10-25-20)14-15-6-4-3-5-7-15/h3-9,12,19-21,25,27H,10-11,14H2,1-2H3/t19-,20?,21-/m0/s1
InChIKeyMXQBONQXIBBBSP-YSTUSHMSSA-N
XLogP2.17
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-methyl-2,5-dioxoimidazolidin-4-yl)-3,4-dihydrochromene-6-carbonitrile
CID 70473409
(3S,4R)-4-[(4-benzyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 15231579
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 57229166
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 57162427
1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid
CID 10021528
4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122943
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide
CID 18645538
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[[(1S,6R)-5-oxo-4-(2-phenylethyl)-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]oxy]-3,4-dihydrochromene-6-carbonitrile
CID 11796941
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[[(1R,6S)-5-oxo-4-(2-phenylethyl)-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]oxy]-3,4-dihydrochromene-6-carbonitrile
CID 10693990
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 139667245
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 19373583

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 70465311) is (3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](C2NCCN(Cc3ccccc3)C2=O)[C@@H]1O.
What is the InChIKey of (3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is MXQBONQXIBBBSP-YSTUSHMSSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-23(2)21(27)19(17-12-16(13-24)8-9-18(17)29-23)20-22(28)26(11-10-25-20)14-15-6-4-3-5-7-15/h3-9,12,19-21,25,27H,10-11,14H2,1-2H3/t19-,20?,21-/m0/s1.
What are the key properties of (3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 391.47 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 70465311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).