N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide

C33H31N3O6 — CID 46903344

IUPACN-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H31N3O6/c37-20-30-32-28(27-15-23(10-13-29(27)42-32)36-33(39)22-5-4-14-34-19-22)16-26(41-30)17-31(38)35-18-21-8-11-25(12-9-21)40-24-6-2-1-3-7-24/h1-15,19,26,28,30,32,37H,16-18,20H2,(H,35,38)(H,36,39)/t26-,28-,30-,32+/m0/s1
InChIKeyUDXLZRDTGQGCED-YGJQFJFHSA-N
MW565.63 g/mol
LogP4.83
Rot. Bonds9

About N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide

N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide (PubChem CID 46903344) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
PubChem CID46903344
Molecular FormulaC33H31N3O6
Molecular Weight565.63 g/mol
Exact Mass565.22
IUPAC NameN-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H31N3O6/c37-20-30-32-28(27-15-23(10-13-29(27)42-32)36-33(39)22-5-4-14-34-19-22)16-26(41-30)17-31(38)35-18-21-8-11-25(12-9-21)40-24-6-2-1-3-7-24/h1-15,19,26,28,30,32,37H,16-18,20H2,(H,35,38)(H,36,39)/t26-,28-,30-,32+/m0/s1
InChIKeyUDXLZRDTGQGCED-YGJQFJFHSA-N
XLogP4.83
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide (CID 46903344) is N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide is O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The InChIKey is UDXLZRDTGQGCED-YGJQFJFHSA-N. The full InChI is InChI=1S/C33H31N3O6/c37-20-30-32-28(27-15-23(10-13-29(27)42-32)36-33(39)22-5-4-14-34-19-22)16-26(41-30)17-31(38)35-18-21-8-11-25(12-9-21)40-24-6-2-1-3-7-24/h1-15,19,26,28,30,32,37H,16-18,20H2,(H,35,38)(H,36,39)/t26-,28-,30-,32+/m0/s1.
What are the key properties of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide has a molecular weight of 565.63 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46903344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).