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

C22H30N2O6 — CID 54647476

IUPACN-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1
InChIInChI=1S/C22H30N2O6/c1-28-7-6-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-2-3-13)4-5-18(16)30-22(17)19(12-25)29-15/h4-5,9,13,15,17,19,22,25H,2-3,6-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17-,19+,22+/m0/s1
InChIKeyHRBYSLULMJVYNQ-RNCHUUSHSA-N
MW418.49 g/mol
LogP1.57
Rot. Bonds9

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

N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide (PubChem CID 54647476) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
PubChem CID54647476
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC NameN-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1
InChIInChI=1S/C22H30N2O6/c1-28-7-6-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-2-3-13)4-5-18(16)30-22(17)19(12-25)29-15/h4-5,9,13,15,17,19,22,25H,2-3,6-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17-,19+,22+/m0/s1
InChIKeyHRBYSLULMJVYNQ-RNCHUUSHSA-N
XLogP1.57
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54648335
2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54648952
2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54648216
2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54648215
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54646500
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54647278
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
N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54646557
N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54648310
N-[(1S,3S,4aS,9aR)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54648829
2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54646607
N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54647410

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide?
The IUPAC name of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide (CID 54647476) is N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide?
The canonical SMILES for N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide is COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1.
What is the InChIKey of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide?
The InChIKey is HRBYSLULMJVYNQ-RNCHUUSHSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-28-7-6-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-2-3-13)4-5-18(16)30-22(17)19(12-25)29-15/h4-5,9,13,15,17,19,22,25H,2-3,6-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17-,19+,22+/m0/s1.
What are the key properties of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide?
N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide has a molecular weight of 418.49 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide is sourced from PubChem (CID 54647476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).