N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide

C16H22BN5O6 — CID 174051837

IUPACN-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide
SMILESO=C(NC(CC(=O)N1CCOCC1)C(=O)N[C@H]1CCOB1O)c1cnccn1
InChIInChI=1S/C16H22BN5O6/c23-14(22-4-7-27-8-5-22)9-11(15(24)21-13-1-6-28-17(13)26)20-16(25)12-10-18-2-3-19-12/h2-3,10-11,13,26H,1,4-9H2,(H,20,25)(H,21,24)/t11?,13-/m0/s1
InChIKeyZQJPJWSLWLLKTQ-YUZLPWPTSA-N
MW391.19 g/mol
LogP-2.25
Rot. Bonds6

About N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide

N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 174051837) has the molecular formula C16H22BN5O6 and a molecular weight of 391.19 g/mol. Its IUPAC name is N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide
PubChem CID174051837
Molecular FormulaC16H22BN5O6
Molecular Weight391.19 g/mol
Exact Mass391.17
IUPAC NameN-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide
SMILESO=C(NC(CC(=O)N1CCOCC1)C(=O)N[C@H]1CCOB1O)c1cnccn1
InChIInChI=1S/C16H22BN5O6/c23-14(22-4-7-27-8-5-22)9-11(15(24)21-13-1-6-28-17(13)26)20-16(25)12-10-18-2-3-19-12/h2-3,10-11,13,26H,1,4-9H2,(H,20,25)(H,21,24)/t11?,13-/m0/s1
InChIKeyZQJPJWSLWLLKTQ-YUZLPWPTSA-N
XLogP-2.25
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid
CID 168919748
N-(2-morpholin-4-yl-2-oxoethyl)pyrazine-2-carboxamide
CID 110741937
N-[3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 4190492
[1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052023
[1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052136
N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide
CID 174052175
(2S)-2-(pyrazine-2-carbonylamino)butanedioic acid
CID 112733139
N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide
CID 174078817
(2S)-3-cyclobutyl-2-(pyrazine-2-carbonylamino)propanoic acid
CID 162739047
N-[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 96515929
N-[1-(4-chlorobutanoyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 108562614
[(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid
CID 168919865

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide (CID 174051837) is N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide is O=C(NC(CC(=O)N1CCOCC1)C(=O)N[C@H]1CCOB1O)c1cnccn1.
What is the InChIKey of N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide?
The InChIKey is ZQJPJWSLWLLKTQ-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H22BN5O6/c23-14(22-4-7-27-8-5-22)9-11(15(24)21-13-1-6-28-17(13)26)20-16(25)12-10-18-2-3-19-12/h2-3,10-11,13,26H,1,4-9H2,(H,20,25)(H,21,24)/t11?,13-/m0/s1.
What are the key properties of N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide?
N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 391.19 g/mol, XLogP of -2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174051837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).