N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide

C23H27N3O3 — CID 54652151

IUPACN-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CN(C)C(=O)c3ccccn3)N(C(C)=O)[C@H]2CO)cc1
InChIInChI=1S/C23H27N3O3/c1-4-7-17-9-11-18(12-10-17)22-20(26(16(2)28)21(22)15-27)14-25(3)23(29)19-8-5-6-13-24-19/h4-13,20-22,27H,14-15H2,1-3H3/b7-4+/t20-,21+,22+/m1/s1
InChIKeyWPXBDGFNEBLHLG-DXQGVRHBSA-N
MW393.49 g/mol
LogP2.56
Rot. Bonds6

About N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide

N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 54652151) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
PubChem CID54652151
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CN(C)C(=O)c3ccccn3)N(C(C)=O)[C@H]2CO)cc1
InChIInChI=1S/C23H27N3O3/c1-4-7-17-9-11-18(12-10-17)22-20(26(16(2)28)21(22)15-27)14-25(3)23(29)19-8-5-6-13-24-19/h4-13,20-22,27H,14-15H2,1-3H3/b7-4+/t20-,21+,22+/m1/s1
InChIKeyWPXBDGFNEBLHLG-DXQGVRHBSA-N
XLogP2.56
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide (CID 54652151) is N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide is C/C=C/c1ccc([C@H]2[C@@H](CN(C)C(=O)c3ccccn3)N(C(C)=O)[C@H]2CO)cc1.
What is the InChIKey of N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is WPXBDGFNEBLHLG-DXQGVRHBSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-7-17-9-11-18(12-10-17)22-20(26(16(2)28)21(22)15-27)14-25(3)23(29)19-8-5-6-13-24-19/h4-13,20-22,27H,14-15H2,1-3H3/b7-4+/t20-,21+,22+/m1/s1.
What are the key properties of N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 54652151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).