N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide

C23H27N3O2 — CID 134828724

IUPACN-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCC(C)C#Cc1ccc([C@@H]2[C@H](CN(C)C(=O)c3ccccn3)N[C@@H]2CO)cc1
InChIInChI=1S/C23H27N3O2/c1-16(2)7-8-17-9-11-18(12-10-17)22-20(25-21(22)15-27)14-26(3)23(28)19-6-4-5-13-24-19/h4-6,9-13,16,20-22,25,27H,14-15H2,1-3H3/t20-,21+,22+/m0/s1
InChIKeyCBEMYJGLUJFEBW-BHDDXSALSA-N
MW377.49 g/mol
LogP2.28
Rot. Bonds5

About N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide

N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 134828724) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
PubChem CID134828724
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC NameN-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCC(C)C#Cc1ccc([C@@H]2[C@H](CN(C)C(=O)c3ccccn3)N[C@@H]2CO)cc1
InChIInChI=1S/C23H27N3O2/c1-16(2)7-8-17-9-11-18(12-10-17)22-20(25-21(22)15-27)14-26(3)23(28)19-6-4-5-13-24-19/h4-6,9-13,16,20-22,25,27H,14-15H2,1-3H3/t20-,21+,22+/m0/s1
InChIKeyCBEMYJGLUJFEBW-BHDDXSALSA-N
XLogP2.28
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide (CID 134828724) is N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide is CC(C)C#Cc1ccc([C@@H]2[C@H](CN(C)C(=O)c3ccccn3)N[C@@H]2CO)cc1.
What is the InChIKey of N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is CBEMYJGLUJFEBW-BHDDXSALSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-16(2)7-8-17-9-11-18(12-10-17)22-20(25-21(22)15-27)14-26(3)23(28)19-6-4-5-13-24-19/h4-6,9-13,16,20-22,25,27H,14-15H2,1-3H3/t20-,21+,22+/m0/s1.
What are the key properties of N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide?
N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 134828724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).