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

C23H34N4O5 — CID 54648515

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-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@@H]1O2
InChIInChI=1S/C23H34N4O5/c1-25(2)13-21(29)24-15-4-5-19-17(10-15)18-11-16(31-20(14-28)23(18)32-19)12-22(30)27-8-6-26(3)7-9-27/h4-5,10,16,18,20,23,28H,6-9,11-14H2,1-3H3,(H,24,29)/t16-,18+,20-,23-/m1/s1
InChIKeyUQPCIXCJZCGEGG-RWSUSOHTSA-N
MW446.55 g/mol
LogP0.35
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-(dimethylamino)acetamide

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 (PubChem CID 54648515) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 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-(dimethylamino)acetamide.

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-(dimethylamino)acetamide
PubChem CID54648515
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
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-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@@H]1O2
InChIInChI=1S/C23H34N4O5/c1-25(2)13-21(29)24-15-4-5-19-17(10-15)18-11-16(31-20(14-28)23(18)32-19)12-22(30)27-8-6-26(3)7-9-27/h4-5,10,16,18,20,23,28H,6-9,11-14H2,1-3H3,(H,24,29)/t16-,18+,20-,23-/m1/s1
InChIKeyUQPCIXCJZCGEGG-RWSUSOHTSA-N
XLogP0.35
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 50.35
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-(dimethylamino)acetamide with MolForge

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Related Compounds

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
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
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
2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide
CID 54647811
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,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
CID 54648136
2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
CID 54648140
2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
CID 54647558

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-(dimethylamino)acetamide?
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-(dimethylamino)acetamide (CID 54648515) 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-(dimethylamino)acetamide.
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-(dimethylamino)acetamide?
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-(dimethylamino)acetamide is CN(C)CC(=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-(dimethylamino)acetamide?
The InChIKey is UQPCIXCJZCGEGG-RWSUSOHTSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-25(2)13-21(29)24-15-4-5-19-17(10-15)18-11-16(31-20(14-28)23(18)32-19)12-22(30)27-8-6-26(3)7-9-27/h4-5,10,16,18,20,23,28H,6-9,11-14H2,1-3H3,(H,24,29)/t16-,18+,20-,23-/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-(dimethylamino)acetamide?
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 has a molecular weight of 446.55 g/mol, XLogP of 0.35, 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-(dimethylamino)acetamide is sourced from PubChem (CID 54648515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).