4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide

C24H33N5O4 — CID 28962033

IUPAC4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
SMILESCN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C24H33N5O4/c1-27(2)18-8-6-17(7-9-18)24(32)26-15-19-22(23(31)20(16-30)33-19)29-13-11-28(12-14-29)21-5-3-4-10-25-21/h3-10,19-20,22-23,30-31H,11-16H2,1-2H3,(H,26,32)/t19-,20+,22+,23-/m1/s1
InChIKeyXEVUAXQMKVKEAC-DWQJTFDBSA-N
MW455.56 g/mol
LogP0.19
Rot. Bonds7

About 4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide

4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide (PubChem CID 28962033) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
PubChem CID28962033
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
SMILESCN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C24H33N5O4/c1-27(2)18-8-6-17(7-9-18)24(32)26-15-19-22(23(31)20(16-30)33-19)29-13-11-28(12-14-29)21-5-3-4-10-25-21/h3-10,19-20,22-23,30-31H,11-16H2,1-2H3,(H,26,32)/t19-,20+,22+,23-/m1/s1
InChIKeyXEVUAXQMKVKEAC-DWQJTFDBSA-N
XLogP0.19
TPSA101.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide (CID 28962033) is 4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide is CN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide?
The InChIKey is XEVUAXQMKVKEAC-DWQJTFDBSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-27(2)18-8-6-17(7-9-18)24(32)26-15-19-22(23(31)20(16-30)33-19)29-13-11-28(12-14-29)21-5-3-4-10-25-21/h3-10,19-20,22-23,30-31H,11-16H2,1-2H3,(H,26,32)/t19-,20+,22+,23-/m1/s1.
What are the key properties of 4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide?
4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide has a molecular weight of 455.56 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 28962033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).