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

C26H31N3O6 — CID 54655405

IUPACN-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(OC)c3)O[C@H]1CO2
InChIInChI=1S/C26H31N3O6/c1-4-24(30)27-17-8-11-22-20(13-17)26(32)29(2)21-10-9-19(35-23(21)15-34-22)14-25(31)28-16-6-5-7-18(12-16)33-3/h5-8,11-13,19,21,23H,4,9-10,14-15H2,1-3H3,(H,27,30)(H,28,31)/t19-,21+,23+/m1/s1
InChIKeyAXZNPEDMUPCRIF-NWSQWKLXSA-N
MW481.55 g/mol
LogP3.45
Rot. Bonds6

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

N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide (PubChem CID 54655405) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
PubChem CID54655405
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC NameN-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(OC)c3)O[C@H]1CO2
InChIInChI=1S/C26H31N3O6/c1-4-24(30)27-17-8-11-22-20(13-17)26(32)29(2)21-10-9-19(35-23(21)15-34-22)14-25(31)28-16-6-5-7-18(12-16)33-3/h5-8,11-13,19,21,23H,4,9-10,14-15H2,1-3H3,(H,27,30)(H,28,31)/t19-,21+,23+/m1/s1
InChIKeyAXZNPEDMUPCRIF-NWSQWKLXSA-N
XLogP3.45
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(2S,4aS,12aS)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54655399
2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655625
2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide
CID 54655671
2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-(propanoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655024
N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657388
2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide
CID 54654348
N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54655307
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
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
N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide
CID 54656393
N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657079
N-[(2R,4aS,12aS)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657085

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide?
The IUPAC name of N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide (CID 54655405) is N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide.
What is the SMILES notation for N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide?
The canonical SMILES for N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide is CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(OC)c3)O[C@H]1CO2.
What is the InChIKey of N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide?
The InChIKey is AXZNPEDMUPCRIF-NWSQWKLXSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-4-24(30)27-17-8-11-22-20(13-17)26(32)29(2)21-10-9-19(35-23(21)15-34-22)14-25(31)28-16-6-5-7-18(12-16)33-3/h5-8,11-13,19,21,23H,4,9-10,14-15H2,1-3H3,(H,27,30)(H,28,31)/t19-,21+,23+/m1/s1.
What are the key properties of N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide?
N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide has a molecular weight of 481.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide is sourced from PubChem (CID 54655405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).