(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

C25H25N3O4 — CID 11796941

IUPAC(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
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=NN(CCc3ccccc3)C(=O)[C@@H]3C[C@H]23)[C@@H]1O
InChIInChI=1S/C25H25N3O4/c1-25(2)22(29)21(19-12-16(14-26)8-9-20(19)32-25)31-23-17-13-18(17)24(30)28(27-23)11-10-15-6-4-3-5-7-15/h3-9,12,17-18,21-22,29H,10-11,13H2,1-2H3/t17-,18+,21+,22-/m0/s1
InChIKeyKHFUNGJMGLOBMV-KKXYHZGYSA-N
MW431.49 g/mol
LogP3.18
Rot. Bonds4

About (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

(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 (PubChem CID 11796941) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11796941
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(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
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=NN(CCc3ccccc3)C(=O)[C@@H]3C[C@H]23)[C@@H]1O
InChIInChI=1S/C25H25N3O4/c1-25(2)22(29)21(19-12-16(14-26)8-9-20(19)32-25)31-23-17-13-18(17)24(30)28(27-23)11-10-15-6-4-3-5-7-15/h3-9,12,17-18,21-22,29H,10-11,13H2,1-2H3/t17-,18+,21+,22-/m0/s1
InChIKeyKHFUNGJMGLOBMV-KKXYHZGYSA-N
XLogP3.18
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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
N-[2-[5-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)oxy]-2-oxo-3,4-diazabicyclo[4.1.0]hept-4-en-3-yl]ethyl]acetamide
CID 70213123
(3S,4R)-4-[[4-[(2-chlorophenyl)methyl]-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 70214056
(3S,4R)-3-hydroxy-4-[[(1R,6S)-4-[(4-methoxyphenyl)methyl]-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]oxy]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 10551399
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile
CID 15231584
4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14739603
3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
CID 14511090
(3S,4S)-4-(4-benzyl-3-oxopiperazin-2-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70465311
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile
CID 67947826
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide
CID 18645538
[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate
CID 101189548

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=NN(CCc3ccccc3)C(=O)[C@@H]3C[C@H]23)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is KHFUNGJMGLOBMV-KKXYHZGYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-25(2)22(29)21(19-12-16(14-26)8-9-20(19)32-25)31-23-17-13-18(17)24(30)28(27-23)11-10-15-6-4-3-5-7-15/h3-9,12,17-18,21-22,29H,10-11,13H2,1-2H3/t17-,18+,21+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11796941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).