2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid

C24H30N4O5 — CID 157307023

IUPAC2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc[nH]c1=O.[C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H25N3O2.C6H5NO3/c1-20-14-4-12-3-13(12)21(14)16(22)15(19)17-5-10-2-11(6-17)8-18(23,7-10)9-17;8-5-4(6(9)10)2-1-3-7-5/h10-15,23H,2-9,19H2;1-3H,(H,7,8)(H,9,10)/t10?,11?,12-,13-,14-,15?,17?,18?;/m0./s1
InChIKeyBCPIFMFSAUDPFN-IBZBOKDXSA-N
MW454.53 g/mol
LogP1.58
Rot. Bonds3

About 2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid

2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 157307023) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID157307023
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc[nH]c1=O.[C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H25N3O2.C6H5NO3/c1-20-14-4-12-3-13(12)21(14)16(22)15(19)17-5-10-2-11(6-17)8-18(23,7-10)9-17;8-5-4(6(9)10)2-1-3-7-5/h10-15,23H,2-9,19H2;1-3H,(H,7,8)(H,9,10)/t10?,11?,12-,13-,14-,15?,17?,18?;/m0./s1
InChIKeyBCPIFMFSAUDPFN-IBZBOKDXSA-N
XLogP1.58
TPSA141.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid (CID 157307023) is 2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1ccc[nH]c1=O.[C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is BCPIFMFSAUDPFN-IBZBOKDXSA-N. The full InChI is InChI=1S/C18H25N3O2.C6H5NO3/c1-20-14-4-12-3-13(12)21(14)16(22)15(19)17-5-10-2-11(6-17)8-18(23,7-10)9-17;8-5-4(6(9)10)2-1-3-7-5/h10-15,23H,2-9,19H2;1-3H,(H,7,8)(H,9,10)/t10?,11?,12-,13-,14-,15?,17?,18?;/m0./s1.
What are the key properties of 2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid?
2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 1.58, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 157307023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).