N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide

C20H28N4O4 — CID 54640793

IUPACN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide
SMILESCN1CCN(C(=O)C[C@@H]2C=C[C@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1
InChIInChI=1S/C20H28N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-7,16-18,25H,8-14H2,1H3,(H,22,26)/t16-,17-,18+/m0/s1
InChIKeyKPQAGDNSAAOMGS-OKZBNKHCSA-N
MW388.47 g/mol
LogP-0.41
Rot. Bonds6

About N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide (PubChem CID 54640793) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide
PubChem CID54640793
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC NameN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide
SMILESCN1CCN(C(=O)C[C@@H]2C=C[C@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1
InChIInChI=1S/C20H28N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-7,16-18,25H,8-14H2,1H3,(H,22,26)/t16-,17-,18+/m0/s1
InChIKeyKPQAGDNSAAOMGS-OKZBNKHCSA-N
XLogP-0.41
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide with MolForge

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Related Compounds

N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide
CID 54642921
2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54638284
2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54638295
2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 54638287
2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 54638296
2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54640032
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide
CID 54642946
2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54640453
1-(2-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638626
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide
CID 54639819
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
CID 54643775
1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
CID 54643515

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide (CID 54640793) is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide is CN1CCN(C(=O)C[C@@H]2C=C[C@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1.
What is the InChIKey of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide?
The InChIKey is KPQAGDNSAAOMGS-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-7,16-18,25H,8-14H2,1H3,(H,22,26)/t16-,17-,18+/m0/s1.
What are the key properties of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide?
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide has a molecular weight of 388.47 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 54640793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).