N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide

C19H27N3O4 — CID 54645063

IUPACN-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide
SMILESO=C(C[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NCc1ccncc1
InChIInChI=1S/C19H27N3O4/c23-12-17-16(22-19(25)14-2-1-3-14)5-4-15(26-17)10-18(24)21-11-13-6-8-20-9-7-13/h6-9,14-17,23H,1-5,10-12H2,(H,21,24)(H,22,25)/t15-,16-,17-/m0/s1
InChIKeyUMZFBZHPBIGFIA-ULQDDVLXSA-N
MW361.44 g/mol
LogP0.91
Rot. Bonds7

About N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide

N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide (PubChem CID 54645063) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide
PubChem CID54645063
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC NameN-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide
SMILESO=C(C[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NCc1ccncc1
InChIInChI=1S/C19H27N3O4/c23-12-17-16(22-19(25)14-2-1-3-14)5-4-15(26-17)10-18(24)21-11-13-6-8-20-9-7-13/h6-9,14-17,23H,1-5,10-12H2,(H,21,24)(H,22,25)/t15-,16-,17-/m0/s1
InChIKeyUMZFBZHPBIGFIA-ULQDDVLXSA-N
XLogP0.91
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645066
N-[(2S,3S,6R)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54644741
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54644273
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54645194
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54644853
N-[(2S,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54644733
N-[(2R,3S,6S)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644856
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54645120
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide
CID 54641546
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54644159
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54644157
N-[(2S,3S,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644785

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide (CID 54645063) is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide is O=C(C[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NCc1ccncc1.
What is the InChIKey of N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide?
The InChIKey is UMZFBZHPBIGFIA-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H27N3O4/c23-12-17-16(22-19(25)14-2-1-3-14)5-4-15(26-17)10-18(24)21-11-13-6-8-20-9-7-13/h6-9,14-17,23H,1-5,10-12H2,(H,21,24)(H,22,25)/t15-,16-,17-/m0/s1.
What are the key properties of N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide?
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide has a molecular weight of 361.44 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 54645063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).