N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide

C20H33N3O5 — CID 54639234

IUPACN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
SMILESO=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCCCN1CCOCC1
InChIInChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)15-3-1-4-15)6-5-16(28-18)13-19(25)21-7-2-8-23-9-11-27-12-10-23/h5-6,15-18,24H,1-4,7-14H2,(H,21,25)(H,22,26)/t16-,17+,18+/m0/s1
InChIKeyAGYKQGZRDSIEQP-RCCFBDPRSA-N
MW395.50 g/mol
LogP-0.18
Rot. Bonds9

About N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide

N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide (PubChem CID 54639234) has the molecular formula C20H33N3O5 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
PubChem CID54639234
Molecular FormulaC20H33N3O5
Molecular Weight395.50 g/mol
Exact Mass395.24
IUPAC NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
SMILESO=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCCCN1CCOCC1
InChIInChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)15-3-1-4-15)6-5-16(28-18)13-19(25)21-7-2-8-23-9-11-27-12-10-23/h5-6,15-18,24H,1-4,7-14H2,(H,21,25)(H,22,26)/t16-,17+,18+/m0/s1
InChIKeyAGYKQGZRDSIEQP-RCCFBDPRSA-N
XLogP-0.18
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54644891
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-[(2R,3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54645502
N-[(2S,3R,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide
CID 54640925
N-[(2R,3R,6S)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54644839
N-[(2R,3R,6R)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54641494
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54641634
N-cyclohexyl-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54640378
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide
CID 54643049
2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide
CID 54643047
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54645120
(4R)-N-(3-morpholin-4-ylpropyl)azepane-4-carboxamide
CID 125446683

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide (CID 54639234) is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide is O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCCCN1CCOCC1.
What is the InChIKey of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide?
The InChIKey is AGYKQGZRDSIEQP-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)15-3-1-4-15)6-5-16(28-18)13-19(25)21-7-2-8-23-9-11-27-12-10-23/h5-6,15-18,24H,1-4,7-14H2,(H,21,25)(H,22,26)/t16-,17+,18+/m0/s1.
What are the key properties of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide?
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide has a molecular weight of 395.50 g/mol, XLogP of -0.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 54639234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).