N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide

C18H29N3O5 — CID 71720660

IUPACN-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide
SMILESO=C(NCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)c1cccnc1
InChIInChI=1S/C18H29N3O5/c22-12-14-16(24)17(25)15(23)11-21(14)9-4-2-1-3-8-20-18(26)13-6-5-7-19-10-13/h5-7,10,14-17,22-25H,1-4,8-9,11-12H2,(H,20,26)/t14-,15+,16+,17-/m1/s1
InChIKeyQPQNBTILANJKCC-LTIDMASMSA-N
MW367.45 g/mol
LogP-0.87
Rot. Bonds9

About N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide

N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide (PubChem CID 71720660) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide
PubChem CID71720660
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC NameN-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide
SMILESO=C(NCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)c1cccnc1
InChIInChI=1S/C18H29N3O5/c22-12-14-16(24)17(25)15(23)11-21(14)9-4-2-1-3-8-20-18(26)13-6-5-7-19-10-13/h5-7,10,14-17,22-25H,1-4,8-9,11-12H2,(H,20,26)/t14-,15+,16+,17-/m1/s1
InChIKeyQPQNBTILANJKCC-LTIDMASMSA-N
XLogP-0.87
TPSA126.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide?
The IUPAC name of N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide (CID 71720660) is N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide?
The canonical SMILES for N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide is O=C(NCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)c1cccnc1.
What is the InChIKey of N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide?
The InChIKey is QPQNBTILANJKCC-LTIDMASMSA-N. The full InChI is InChI=1S/C18H29N3O5/c22-12-14-16(24)17(25)15(23)11-21(14)9-4-2-1-3-8-20-18(26)13-6-5-7-19-10-13/h5-7,10,14-17,22-25H,1-4,8-9,11-12H2,(H,20,26)/t14-,15+,16+,17-/m1/s1.
What are the key properties of N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide?
N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide has a molecular weight of 367.45 g/mol, XLogP of -0.87, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]pyridine-3-carboxamide is sourced from PubChem (CID 71720660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).