2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide

C26H33N3O6 — CID 54646679

IUPAC2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1
InChIInChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-8-9-22-19(10-17)20-11-18(34-23(15-30)26(20)35-22)12-24(31)27-13-16-6-4-5-7-21(16)33-3/h4-10,18,20,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t18-,20-,23+,26+/m1/s1
InChIKeyYCZDHCVCWSKGTE-ZCXMQSQVSA-N
MW483.57 g/mol
LogP1.90
Rot. Bonds9

About 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 54646679) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID54646679
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1
InChIInChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-8-9-22-19(10-17)20-11-18(34-23(15-30)26(20)35-22)12-24(31)27-13-16-6-4-5-7-21(16)33-3/h4-10,18,20,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t18-,20-,23+,26+/m1/s1
InChIKeyYCZDHCVCWSKGTE-ZCXMQSQVSA-N
XLogP1.90
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

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-[(1R,3S,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]-1,3-benzodioxole-5-carboxamide
CID 54646138
N-[(1S,3S,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]oxane-4-carboxamide
CID 54646183
N-[(1R,3S,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]pyridine-3-carboxamide
CID 54646655
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-[(4-phenylphenyl)methyl]acetamide
CID 54646373
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
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,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
N-[(1R,3S,4aS,9aR)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54647894
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 54646679) is 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1.
What is the InChIKey of 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is YCZDHCVCWSKGTE-ZCXMQSQVSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-8-9-22-19(10-17)20-11-18(34-23(15-30)26(20)35-22)12-24(31)27-13-16-6-4-5-7-21(16)33-3/h4-10,18,20,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t18-,20-,23+,26+/m1/s1.
What are the key properties of 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 483.57 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 54646679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).