N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide

C21H31N3O4 — CID 54643277

IUPACN-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
SMILESO=C(N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO)c1ccncc1
InChIInChI=1S/C21H31N3O4/c25-14-19-18(24-21(27)16-8-11-22-12-9-16)7-6-17(28-19)10-13-23-20(26)15-4-2-1-3-5-15/h8-9,11-12,15,17-19,25H,1-7,10,13-14H2,(H,23,26)(H,24,27)/t17-,18+,19-/m1/s1
InChIKeyBTQNXERPLSFFBH-CEXWTWQISA-N
MW389.50 g/mol
LogP1.81
Rot. Bonds7

About N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide

N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide (PubChem CID 54643277) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
PubChem CID54643277
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC NameN-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
SMILESO=C(N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO)c1ccncc1
InChIInChI=1S/C21H31N3O4/c25-14-19-18(24-21(27)16-8-11-22-12-9-16)7-6-17(28-19)10-13-23-20(26)15-4-2-1-3-5-15/h8-9,11-12,15,17-19,25H,1-7,10,13-14H2,(H,23,26)(H,24,27)/t17-,18+,19-/m1/s1
InChIKeyBTQNXERPLSFFBH-CEXWTWQISA-N
XLogP1.81
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3R,6R)-6-[2-(cyclopentanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54645634
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54645194
N-[(2R,3R,6S)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54639842
N-[(2S,3S,6S)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54639841
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54644853
N-[2-[(2R,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]-4-fluorobenzamide
CID 54645626
N-[(2R,3R,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54641199
N-[2-[(2S,5S,6R)-5-acetamido-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645451
2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetic acid
CID 54639109
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-[2-[(2R,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
CID 54641414

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide (CID 54643277) is N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide is O=C(N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO)c1ccncc1.
What is the InChIKey of N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide?
The InChIKey is BTQNXERPLSFFBH-CEXWTWQISA-N. The full InChI is InChI=1S/C21H31N3O4/c25-14-19-18(24-21(27)16-8-11-22-12-9-16)7-6-17(28-19)10-13-23-20(26)15-4-2-1-3-5-15/h8-9,11-12,15,17-19,25H,1-7,10,13-14H2,(H,23,26)(H,24,27)/t17-,18+,19-/m1/s1.
What are the key properties of N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide?
N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 54643277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).