N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide

C22H31N3O6 — CID 54648186

IUPACN-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@@H]1O2
InChIInChI=1S/C22H31N3O6/c1-24-5-7-25(8-6-24)21(28)11-15-10-17-16-9-14(23-20(27)13-29-2)3-4-18(16)31-22(17)19(12-26)30-15/h3-4,9,15,17,19,22,26H,5-8,10-13H2,1-2H3,(H,23,27)/t15-,17+,19-,22-/m1/s1
InChIKeyVOBZIGYVNKIIQF-MDDDDHJVSA-N
MW433.51 g/mol
LogP0.43
Rot. Bonds6

About N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide

N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide (PubChem CID 54648186) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide
PubChem CID54648186
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC NameN-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@@H]1O2
InChIInChI=1S/C22H31N3O6/c1-24-5-7-25(8-6-24)21(28)11-15-10-17-16-9-14(23-20(27)13-29-2)3-4-18(16)31-22(17)19(12-26)30-15/h3-4,9,15,17,19,22,26H,5-8,10-13H2,1-2H3,(H,23,27)/t15-,17+,19-,22-/m1/s1
InChIKeyVOBZIGYVNKIIQF-MDDDDHJVSA-N
XLogP0.43
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide with MolForge

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Related Compounds

N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-(dimethylamino)acetamide
CID 54648515
N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54648007
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54648005
1-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea
CID 54647896
1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea
CID 54647898
N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
CID 54648542
1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 54647144
1-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(2-fluorophenyl)urea
CID 54648172
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide
CID 54647002
1-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-methoxyphenyl)urea
CID 54648264
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
CID 54647567
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647149

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide?
The IUPAC name of N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide (CID 54648186) is N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide is COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@@H]1O2.
What is the InChIKey of N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide?
The InChIKey is VOBZIGYVNKIIQF-MDDDDHJVSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-24-5-7-25(8-6-24)21(28)11-15-10-17-16-9-14(23-20(27)13-29-2)3-4-18(16)31-22(17)19(12-26)30-15/h3-4,9,15,17,19,22,26H,5-8,10-13H2,1-2H3,(H,23,27)/t15-,17+,19-,22-/m1/s1.
What are the key properties of N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide?
N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide has a molecular weight of 433.51 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide is sourced from PubChem (CID 54648186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).