2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide

C22H31N3O6 — CID 54656142

IUPAC2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide
SMILESCCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1
InChIInChI=1S/C22H31N3O6/c1-4-9-23-20(26)11-15-6-7-17-19(31-15)12-30-18-8-5-14(24-21(27)13-29-3)10-16(18)22(28)25(17)2/h5,8,10,15,17,19H,4,6-7,9,11-13H2,1-3H3,(H,23,26)(H,24,27)/t15-,17-,19-/m1/s1
InChIKeyHADOMIFGGLYOPR-SZVBFZGTSA-N
MW433.51 g/mol
LogP1.57
Rot. Bonds7

About 2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide

2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide (PubChem CID 54656142) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide
PubChem CID54656142
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide
SMILESCCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1
InChIInChI=1S/C22H31N3O6/c1-4-9-23-20(26)11-15-6-7-17-19(31-15)12-30-18-8-5-14(24-21(27)13-29-3)10-16(18)22(28)25(17)2/h5,8,10,15,17,19H,4,6-7,9,11-13H2,1-3H3,(H,23,26)(H,24,27)/t15-,17-,19-/m1/s1
InChIKeyHADOMIFGGLYOPR-SZVBFZGTSA-N
XLogP1.57
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide with MolForge

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Related Compounds

2-[(2S,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
CID 54656997
N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54656877
N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54657176
2-[(2S,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 54655250
2-[(2R,4aS,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656029
N-[(2R,4aS,12aS)-2-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655820
N-[(2S,4aR,12aS)-2-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655813
2-[(2S,4aS,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide
CID 54654963
2-[(2R,4aS,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide
CID 54654957
2-[(2R,4aS,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 54655174
2-[(2R,4aS,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-fluorophenyl)acetamide
CID 54654122
N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-methoxybenzamide
CID 54655975

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide?
The IUPAC name of 2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide (CID 54656142) is 2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide?
The canonical SMILES for 2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide is CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1.
What is the InChIKey of 2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide?
The InChIKey is HADOMIFGGLYOPR-SZVBFZGTSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-4-9-23-20(26)11-15-6-7-17-19(31-15)12-30-18-8-5-14(24-21(27)13-29-3)10-16(18)22(28)25(17)2/h5,8,10,15,17,19H,4,6-7,9,11-13H2,1-3H3,(H,23,26)(H,24,27)/t15-,17-,19-/m1/s1.
What are the key properties of 2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide?
2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide has a molecular weight of 433.51 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide is sourced from PubChem (CID 54656142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).