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

C18H25N3O4 — CID 53382673

IUPACN-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
SMILESO=C(C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCC1CC1
InChIInChI=1S/C18H25N3O4/c22-11-16-15(21-18(24)13-5-7-19-8-6-13)4-3-14(25-16)9-17(23)20-10-12-1-2-12/h5-8,12,14-16,22H,1-4,9-11H2,(H,20,23)(H,21,24)/t14-,15-,16-/m1/s1
InChIKeyGFBXAGAOAWGXRH-BZUAXINKSA-N
MW347.42 g/mol
LogP0.64
Rot. Bonds7

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

N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide (PubChem CID 53382673) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
PubChem CID53382673
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC NameN-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
SMILESO=C(C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCC1CC1
InChIInChI=1S/C18H25N3O4/c22-11-16-15(21-18(24)13-5-7-19-8-6-13)4-3-14(25-16)9-17(23)20-10-12-1-2-12/h5-8,12,14-16,22H,1-4,9-11H2,(H,20,23)(H,21,24)/t14-,15-,16-/m1/s1
InChIKeyGFBXAGAOAWGXRH-BZUAXINKSA-N
XLogP0.64
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide (CID 53382673) is N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide is O=C(C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCC1CC1.
What is the InChIKey of N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide?
The InChIKey is GFBXAGAOAWGXRH-BZUAXINKSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-11-16-15(21-18(24)13-5-7-19-8-6-13)4-3-14(25-16)9-17(23)20-10-12-1-2-12/h5-8,12,14-16,22H,1-4,9-11H2,(H,20,23)(H,21,24)/t14-,15-,16-/m1/s1.
What are the key properties of N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide?
N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 53382673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).