methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate

C22H24N4O6 — CID 54654756

IUPACmethyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1
InChIInChI=1S/C22H24N4O6/c1-26-17-5-4-14(10-20(27)30-2)32-19(17)12-31-18-6-3-13(9-15(18)22(26)29)25-21(28)16-11-23-7-8-24-16/h3,6-9,11,14,17,19H,4-5,10,12H2,1-2H3,(H,25,28)/t14-,17+,19-/m0/s1
InChIKeyIGILAAGUOSPXCV-YJLNNSPDSA-N
MW440.46 g/mol
LogP1.67
Rot. Bonds4

About methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate

methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate (PubChem CID 54654756) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
PubChem CID54654756
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Namemethyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1
InChIInChI=1S/C22H24N4O6/c1-26-17-5-4-14(10-20(27)30-2)32-19(17)12-31-18-6-3-13(9-15(18)22(26)29)25-21(28)16-11-23-7-8-24-16/h3,6-9,11,14,17,19H,4-5,10,12H2,1-2H3,(H,25,28)/t14-,17+,19-/m0/s1
InChIKeyIGILAAGUOSPXCV-YJLNNSPDSA-N
XLogP1.67
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate 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

methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54657172
methyl 2-[(2R,4aR,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54657169
methyl 2-[(2R,4aR,12aS)-8-[(3-chlorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654355
methyl 2-[(2S,4aS,12aR)-8-[(3-methoxybenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656273
methyl 2-[(2S,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656683
methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654654
methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54655363
methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654941
methyl 2-[(2S,4aS,12aS)-8-[(3-fluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656795
methyl 2-[(2S,4aR,12aR)-5-methyl-8-[(3-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656938
methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654772
N-[(2S,4aR,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide
CID 54657156

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate (CID 54654756) is methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate is COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cnccn4)cc3C(=O)N2C)O1.
What is the InChIKey of methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?
The InChIKey is IGILAAGUOSPXCV-YJLNNSPDSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-26-17-5-4-14(10-20(27)30-2)32-19(17)12-31-18-6-3-13(9-15(18)22(26)29)25-21(28)16-11-23-7-8-24-16/h3,6-9,11,14,17,19H,4-5,10,12H2,1-2H3,(H,25,28)/t14-,17+,19-/m0/s1.
What are the key properties of methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?
methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate has a molecular weight of 440.46 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(pyrazine-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate is sourced from PubChem (CID 54654756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).