CID 172986615

C14H19N5O66 — CID 172986615

IUPAC—
SMILESCOc1cccnc1/C(N)=N/O.COc1cccnc1C#N.OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO.OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO
InChIInChI=1S/C7H9N3O2.C7H6N2O.H2O32.H2O31/c1-12-5-3-2-4-9-6(5)7(8)10-11;1-10-7-3-2-4-9-6(7)5-8;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h2-4,11H,1H3,(H2,8,10);2-4H,1H3;1-2H;1-2H
InChIKeyVYWNBXSURQPKRW-UHFFFAOYSA-N
MW1313.28 g/mol
LogP-2.85
Rot. Bonds60

About CID 172986615

CID 172986615 (PubChem CID 172986615) has the molecular formula C14H19N5O66 and a molecular weight of 1313.28 g/mol.

Molecular Properties

Compound NameCID 172986615
PubChem CID172986615
Molecular FormulaC14H19N5O66
Molecular Weight1313.28 g/mol
Exact Mass1312.83
IUPAC Name—
SMILESCOc1cccnc1/C(N)=N/O.COc1cccnc1C#N.OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO.OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO
InChIInChI=1S/C7H9N3O2.C7H6N2O.H2O32.H2O31/c1-12-5-3-2-4-9-6(5)7(8)10-11;1-10-7-3-2-4-9-6(7)5-8;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h2-4,11H,1H3,(H2,8,10);2-4H,1H3;1-2H;1-2H
InChIKeyVYWNBXSURQPKRW-UHFFFAOYSA-N
XLogP-2.85
TPSA752.13 Ų
H-Bond Donors6
H-Bond Acceptors70
Rotatable Bonds60
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.28
LogP ≤ 5-2.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 172986615 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-fluoro-3-methylphenoxy)-N'-hydroxypyridine-2-carboximidamide
CID 136745399
N'-hydroxy-2-(2-methoxyphenoxy)pyridine-3-carboximidamide
CID 24711030
3-[(5-fluoro-2-methylphenoxy)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136744785
3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136687950
3-methoxy-2-prop-1-en-2-ylpyridine
CID 146416836
N'-amino-2-cyanopyridine-3-carboximidamide
CID 138107943
bromo 3-methoxypyridine-2-carboxylate
CID 71151009
3-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 175807112
4-(3-methoxy-2-pyridinyl)but-3-ynamide
CID 170472810
3-(4-butan-2-ylphenoxy)-N'-hydroxypyridine-2-carboximidamide
CID 136809913
3-(fluoromethoxy)pyridine-2-carbonitrile
CID 172801646
3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
CID 103201672

Frequently Asked Questions

What is the IUPAC name of CID 172986615?
The IUPAC name of CID 172986615 (CID 172986615) is not available.
What is the SMILES notation for CID 172986615?
The canonical SMILES for CID 172986615 is COc1cccnc1/C(N)=N/O.COc1cccnc1C#N.OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO.OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO.
What is the InChIKey of CID 172986615?
The InChIKey is VYWNBXSURQPKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2.C7H6N2O.H2O32.H2O31/c1-12-5-3-2-4-9-6(5)7(8)10-11;1-10-7-3-2-4-9-6(7)5-8;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h2-4,11H,1H3,(H2,8,10);2-4H,1H3;1-2H;1-2H.
What are the key properties of CID 172986615?
CID 172986615 has a molecular weight of 1313.28 g/mol, XLogP of -2.85, 60 rotatable bonds, 6 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172986615 is sourced from PubChem (CID 172986615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).