N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide

C24H31N3O2 — CID 139032727

IUPACN-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide
SMILESCC=Cc1ccc([C@H]2[C@H](CO)N[C@H]2CN(CC(C)C)C(=O)c2ccccn2)cc1
InChIInChI=1S/C24H31N3O2/c1-4-7-18-9-11-19(12-10-18)23-21(26-22(23)16-28)15-27(14-17(2)3)24(29)20-8-5-6-13-25-20/h4-13,17,21-23,26,28H,14-16H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyOBKJPIVUKOQMKX-RJGXRXQPSA-N
MW393.53 g/mol
LogP3.33
Rot. Bonds8

About N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide

N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide (PubChem CID 139032727) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide
PubChem CID139032727
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide
SMILESCC=Cc1ccc([C@H]2[C@H](CO)N[C@H]2CN(CC(C)C)C(=O)c2ccccn2)cc1
InChIInChI=1S/C24H31N3O2/c1-4-7-18-9-11-19(12-10-18)23-21(26-22(23)16-28)15-27(14-17(2)3)24(29)20-8-5-6-13-25-20/h4-13,17,21-23,26,28H,14-16H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyOBKJPIVUKOQMKX-RJGXRXQPSA-N
XLogP3.33
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Statine-like inhibitor A
CID 6539218
Statine-like inhibitor 14
CID 6539219
Hydroxyethylamine-based inhibitor 16a
CID 6539267
Hydroxyethylamine-based inhibitor 16b
CID 6539268
Hydroxyethylamine-based inhibitor 16c
CID 6539269
Hydroxyethylamine-based inhibitor 17b
CID 6539273
Hydroxyethylamine-based inhibitor 17a
CID 6539274
Hydroxyethylamine-based inhibitor 17c
CID 6539275
N-[(1S)-1-benzyl-2-hydroxyethyl]-4-pyridin-4-ylbenzamide
CID 68513305
Pyridine-2-carboxylic acid [3-(4-tert-butyl-benzoylamino)-propyl]-amide
CID 6490888
(S)-N-(1-hydroxy-4-methylpentan-2-yl)-5,6-dip-tolylpyrazine-2-carboxamide
CID 11429594
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 11524435

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
The IUPAC name of N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide (CID 139032727) is N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide is CC=Cc1ccc([C@H]2[C@H](CO)N[C@H]2CN(CC(C)C)C(=O)c2ccccn2)cc1.
What is the InChIKey of N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
The InChIKey is OBKJPIVUKOQMKX-RJGXRXQPSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-4-7-18-9-11-19(12-10-18)23-21(26-22(23)16-28)15-27(14-17(2)3)24(29)20-8-5-6-13-25-20/h4-13,17,21-23,26,28H,14-16H2,1-3H3/t21-,22-,23+/m0/s1.
What are the key properties of N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 139032727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).