N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

C22H23N3O4 — CID 121112083

IUPACN-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCC(O)(CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2)c1ccccc1
InChIInChI=1S/C22H23N3O4/c1-22(29,16-5-3-2-4-6-16)13-23-20(27)21(28)24-17-11-14-7-8-18(26)25-10-9-15(12-17)19(14)25/h2-6,11-12,29H,7-10,13H2,1H3,(H,23,27)(H,24,28)
InChIKeyZCFCGWSKBXBSGT-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.48
Rot. Bonds4

About N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 121112083) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID121112083
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCC(O)(CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2)c1ccccc1
InChIInChI=1S/C22H23N3O4/c1-22(29,16-5-3-2-4-6-16)13-23-20(27)21(28)24-17-11-14-7-8-18(26)25-10-9-15(12-17)19(14)25/h2-6,11-12,29H,7-10,13H2,1H3,(H,23,27)(H,24,28)
InChIKeyZCFCGWSKBXBSGT-UHFFFAOYSA-N
XLogP1.48
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-hydroxy-2-phenylpropyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 95368106
N-[2-(diethylamino)ethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 18577956
N-(2-methoxyphenyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 16823158
N-(2-hydroxyethyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823284
N-(2,3-dimethylphenyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 18577975
N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823321
N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N'-[(1S)-1-phenylethyl]oxamide
CID 41192456
N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-phenylpropanamide
CID 7526319
N-(3-hydroxypropyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 18578029
N'-(2,5-dimethylphenyl)-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 18577978
N-[(3-methoxyphenyl)methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823292
N-(2-hydroxy-2-phenylpropyl)-N'-(3-methylphenyl)oxamide
CID 121112034

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The IUPAC name of N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 121112083) is N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.
What is the SMILES notation for N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The canonical SMILES for N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is CC(O)(CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2)c1ccccc1.
What is the InChIKey of N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The InChIKey is ZCFCGWSKBXBSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-22(29,16-5-3-2-4-6-16)13-23-20(27)21(28)24-17-11-14-7-8-18(26)25-10-9-15(12-17)19(14)25/h2-6,11-12,29H,7-10,13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 393.44 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 121112083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).