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

C29H32N2O4 — CID 54648219

IUPAC2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide
SMILESCN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2
InChIInChI=1S/C29H32N2O4/c1-31(2)22-12-13-26-24(14-22)25-15-23(34-27(18-32)29(25)35-26)16-28(33)30-17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25+,27+,29-/m1/s1
InChIKeyVYGASUNDANZNMF-KYYACDKCSA-N
MW472.59 g/mol
LogP4.12
Rot. Bonds7

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

2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide (PubChem CID 54648219) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide
PubChem CID54648219
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide
SMILESCN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2
InChIInChI=1S/C29H32N2O4/c1-31(2)22-12-13-26-24(14-22)25-15-23(34-27(18-32)29(25)35-26)16-28(33)30-17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25+,27+,29-/m1/s1
InChIKeyVYGASUNDANZNMF-KYYACDKCSA-N
XLogP4.12
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide?
The IUPAC name of 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide (CID 54648219) is 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide is CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2.
What is the InChIKey of 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide?
The InChIKey is VYGASUNDANZNMF-KYYACDKCSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-31(2)22-12-13-26-24(14-22)25-15-23(34-27(18-32)29(25)35-26)16-28(33)30-17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25+,27+,29-/m1/s1.
What are the key properties of 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide?
2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide has a molecular weight of 472.59 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide is sourced from PubChem (CID 54648219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).