N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide

C22H19N7O5 — CID 89039771

IUPACN-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1ccc(-c3nnc(N)o3)nc1)NC(=O)NC=O)C2
InChIInChI=1S/C22H19N7O5/c1-33-16-6-4-14-10-29(20(31)17(14)8-16)11-15(26-22(32)25-12-30)5-2-13-3-7-18(24-9-13)19-27-28-21(23)34-19/h3-4,6-9,12,15H,10-11H2,1H3,(H2,23,28)(H2,25,26,30,32)/t15-/m1/s1
InChIKeyQZUWYHXGKMFCKE-OAHLLOKOSA-N
MW461.44 g/mol
LogP0.55
Rot. Bonds6

About N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide

N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide (PubChem CID 89039771) has the molecular formula C22H19N7O5 and a molecular weight of 461.44 g/mol. Its IUPAC name is N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
PubChem CID89039771
Molecular FormulaC22H19N7O5
Molecular Weight461.44 g/mol
Exact Mass461.14
IUPAC NameN-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1ccc(-c3nnc(N)o3)nc1)NC(=O)NC=O)C2
InChIInChI=1S/C22H19N7O5/c1-33-16-6-4-14-10-29(20(31)17(14)8-16)11-15(26-22(32)25-12-30)5-2-13-3-7-18(24-9-13)19-27-28-21(23)34-19/h3-4,6-9,12,15H,10-11H2,1H3,(H2,23,28)(H2,25,26,30,32)/t15-/m1/s1
InChIKeyQZUWYHXGKMFCKE-OAHLLOKOSA-N
XLogP0.55
TPSA165.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide with MolForge

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Related Compounds

N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
CID 89180376
N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039683
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide
CID 88570046
N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039888
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039812
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(2-propan-2-ylphenyl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039899
N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
CID 89180289
2-chloro-N-[2-(dimethylamino)ethyl]-5-[(3R)-3-(formylcarbamoylamino)-4-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-1-ynyl]benzamide
CID 89039881
N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide
CID 91415954
N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-(1H-pyrazol-5-yl)ethyl]carbamoyl]formamide
CID 89205741
1-[4-[(1R)-1-(formylcarbamoylamino)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]phenyl]cyclopropane-1-carboxamide
CID 88570087
N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide
CID 88973971

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The IUPAC name of N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide (CID 89039771) is N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The canonical SMILES for N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide is COc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1ccc(-c3nnc(N)o3)nc1)NC(=O)NC=O)C2.
What is the InChIKey of N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The InChIKey is QZUWYHXGKMFCKE-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19N7O5/c1-33-16-6-4-14-10-29(20(31)17(14)8-16)11-15(26-22(32)25-12-30)5-2-13-3-7-18(24-9-13)19-27-28-21(23)34-19/h3-4,6-9,12,15H,10-11H2,1H3,(H2,23,28)(H2,25,26,30,32)/t15-/m1/s1.
What are the key properties of N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide has a molecular weight of 461.44 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide is sourced from PubChem (CID 89039771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).