N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide

C22H27N3O4 — CID 54652011

IUPACN-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide
SMILESCOCCN(C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(C)=O)C(=O)c1ccncc1
InChIInChI=1S/C22H27N3O4/c1-16(27)25-19(21(20(25)15-26)17-6-4-3-5-7-17)14-24(12-13-29-2)22(28)18-8-10-23-11-9-18/h3-11,19-21,26H,12-15H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyVNBMTBNBXDGJRK-ACRUOGEOSA-N
MW397.48 g/mol
LogP1.55
Rot. Bonds8

About N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide

N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide (PubChem CID 54652011) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide
PubChem CID54652011
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide
SMILESCOCCN(C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(C)=O)C(=O)c1ccncc1
InChIInChI=1S/C22H27N3O4/c1-16(27)25-19(21(20(25)15-26)17-6-4-3-5-7-17)14-24(12-13-29-2)22(28)18-8-10-23-11-9-18/h3-11,19-21,26H,12-15H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyVNBMTBNBXDGJRK-ACRUOGEOSA-N
XLogP1.55
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-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-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide?
The IUPAC name of N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide (CID 54652011) is N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide is COCCN(C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(C)=O)C(=O)c1ccncc1.
What is the InChIKey of N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide?
The InChIKey is VNBMTBNBXDGJRK-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16(27)25-19(21(20(25)15-26)17-6-4-3-5-7-17)14-24(12-13-29-2)22(28)18-8-10-23-11-9-18/h3-11,19-21,26H,12-15H2,1-2H3/t19-,20-,21-/m0/s1.
What are the key properties of N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide?
N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide is sourced from PubChem (CID 54652011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).