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

C23H27ClN2O4 — CID 54647689

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

2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 54647689) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
• PubChem CID: 54647689
• Molecular Formula: C23H27ClN2O4
• Molecular Weight: 430.93 g/mol
• Exact Mass: 430.17
• IUPAC Name: 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
• SMILES: CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H](CO)[C@H]1O2
• InChI: InChI=1S/C23H27ClN2O4/c1-26(2)16-7-8-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-3-5-15(24)6-4-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19-,21+,23+/m1/s1
• InChIKey: MOQWXNTXFGVTQQ-YZBYQZESSA-N
• XLogP: 3.11
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.93
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide?

The IUPAC name of 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide (CID 54647689) is 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide?

The canonical SMILES for 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide is CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H](CO)[C@H]1O2.

What is the InChIKey of 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide?

The InChIKey is MOQWXNTXFGVTQQ-YZBYQZESSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-26(2)16-7-8-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-3-5-15(24)6-4-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19-,21+,23+/m1/s1.

What are the key properties of 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide?

2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 430.93 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 54647689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).