(3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide

C23H26N2O5 — CID 138534074

IUPAC(3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide
SMILESCNC(O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1OC[C@]2(CO)c1ccccc1
InChIInChI=1S/C23H26N2O5/c1-24-22(28)15-7-13(21(27)25-19-16-9-29-10-17(16)19)8-18-20(15)30-12-23(18,11-26)14-5-3-2-4-6-14/h2-8,16-17,19,22,24,26,28H,9-12H2,1H3,(H,25,27)/t16-,17+,19?,22?,23-/m1/s1
InChIKeyDMZSKJLKBSDAQL-ZRDOSZQGSA-N
MW410.47 g/mol
LogP0.94
Rot. Bonds6

About (3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide

(3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide (PubChem CID 138534074) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name(3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide
PubChem CID138534074
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide
SMILESCNC(O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1OC[C@]2(CO)c1ccccc1
InChIInChI=1S/C23H26N2O5/c1-24-22(28)15-7-13(21(27)25-19-16-9-29-10-17(16)19)8-18-20(15)30-12-23(18,11-26)14-5-3-2-4-6-14/h2-8,16-17,19,22,24,26,28H,9-12H2,1H3,(H,25,27)/t16-,17+,19?,22?,23-/m1/s1
InChIKeyDMZSKJLKBSDAQL-ZRDOSZQGSA-N
XLogP0.94
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide?
The IUPAC name of (3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide (CID 138534074) is (3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide.
What is the SMILES notation for (3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide?
The canonical SMILES for (3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide is CNC(O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1OC[C@]2(CO)c1ccccc1.
What is the InChIKey of (3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide?
The InChIKey is DMZSKJLKBSDAQL-ZRDOSZQGSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-24-22(28)15-7-13(21(27)25-19-16-9-29-10-17(16)19)8-18-20(15)30-12-23(18,11-26)14-5-3-2-4-6-14/h2-8,16-17,19,22,24,26,28H,9-12H2,1H3,(H,25,27)/t16-,17+,19?,22?,23-/m1/s1.
What are the key properties of (3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide?
(3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 138534074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).