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

C24H34N4O5 — CID 134830330

IUPAC2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide
SMILESCN(C)CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCC3)O[C@@H]1CO2
InChIInChI=1S/C24H34N4O5/c1-27(2)13-23(30)26-16-7-10-20-18(11-16)24(31)28(3)19-9-8-17(33-21(19)14-32-20)12-22(29)25-15-5-4-6-15/h7,10-11,15,17,19,21H,4-6,8-9,12-14H2,1-3H3,(H,25,29)(H,26,30)/t17-,19+,21-/m1/s1
InChIKeyHNIUUIVXOSLIHB-SLYNCCJLSA-N
MW458.56 g/mol
LogP1.63
Rot. Bonds6

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

2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide (PubChem CID 134830330) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide.

Molecular Properties

Compound Name2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide
PubChem CID134830330
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide
SMILESCN(C)CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCC3)O[C@@H]1CO2
InChIInChI=1S/C24H34N4O5/c1-27(2)13-23(30)26-16-7-10-20-18(11-16)24(31)28(3)19-9-8-17(33-21(19)14-32-20)12-22(29)25-15-5-4-6-15/h7,10-11,15,17,19,21H,4-6,8-9,12-14H2,1-3H3,(H,25,29)(H,26,30)/t17-,19+,21-/m1/s1
InChIKeyHNIUUIVXOSLIHB-SLYNCCJLSA-N
XLogP1.63
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(2R,4aR,12aR)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655421
N-[(2S,4aR,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655418
2-[(2S,4aR,12aR)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide
CID 54655876
2-[(2S,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide
CID 54655875
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-cyclopentylacetamide
CID 54655835
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-cyclopentylacetamide
CID 54655830
N-[(2S,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide
CID 54656543
2-[(2R,4aS,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide
CID 54654889
N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide
CID 54657029
N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54655676
2-[(2R,4aR,12aR)-8-(cyclopentylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54656296
2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide
CID 54654506

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide?
The IUPAC name of 2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide (CID 134830330) is 2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide.
What is the SMILES notation for 2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide?
The canonical SMILES for 2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide is CN(C)CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCC3)O[C@@H]1CO2.
What is the InChIKey of 2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide?
The InChIKey is HNIUUIVXOSLIHB-SLYNCCJLSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-27(2)13-23(30)26-16-7-10-20-18(11-16)24(31)28(3)19-9-8-17(33-21(19)14-32-20)12-22(29)25-15-5-4-6-15/h7,10-11,15,17,19,21H,4-6,8-9,12-14H2,1-3H3,(H,25,29)(H,26,30)/t17-,19+,21-/m1/s1.
What are the key properties of 2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide?
2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide has a molecular weight of 458.56 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,12aS)-8-[[2-(dimethylamino)acetyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclobutylacetamide is sourced from PubChem (CID 134830330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).