(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

C25H25N3O5 — CID 10551399

IUPAC(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
SMILESCOc1ccc(CN2N=C(O[C@@H]3c4cc(C#N)ccc4OC(C)(C)[C@H]3O)[C@@H]3C[C@@H]3C2=O)cc1
InChIInChI=1S/C25H25N3O5/c1-25(2)22(29)21(19-10-15(12-26)6-9-20(19)33-25)32-23-17-11-18(17)24(30)28(27-23)13-14-4-7-16(31-3)8-5-14/h4-10,17-18,21-22,29H,11,13H2,1-3H3/t17-,18+,21-,22+/m1/s1
InChIKeyRQENGYJCNCUAKS-OSZJIOELSA-N
MW447.49 g/mol
LogP3.15
Rot. Bonds4

About (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

(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 (PubChem CID 10551399) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10551399
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name(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
SMILESCOc1ccc(CN2N=C(O[C@@H]3c4cc(C#N)ccc4OC(C)(C)[C@H]3O)[C@@H]3C[C@@H]3C2=O)cc1
InChIInChI=1S/C25H25N3O5/c1-25(2)22(29)21(19-10-15(12-26)6-9-20(19)33-25)32-23-17-11-18(17)24(30)28(27-23)13-14-4-7-16(31-3)8-5-14/h4-10,17-18,21-22,29H,11,13H2,1-3H3/t17-,18+,21-,22+/m1/s1
InChIKeyRQENGYJCNCUAKS-OSZJIOELSA-N
XLogP3.15
TPSA104.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN2N=C(O[C@@H]3c4cc(C#N)ccc4OC(C)(C)[C@H]3O)[C@@H]3C[C@@H]3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is RQENGYJCNCUAKS-OSZJIOELSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-25(2)22(29)21(19-10-15(12-26)6-9-20(19)33-25)32-23-17-11-18(17)24(30)28(27-23)13-14-4-7-16(31-3)8-5-14/h4-10,17-18,21-22,29H,11,13H2,1-3H3/t17-,18+,21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10551399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).