3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide

C25H30N4O4 — CID 58146683

IUPAC3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide
SMILESCOCCNC(=O)C(=O)Cc1nn(C23CC4CC(CC(O)(C4)C2)C3)c2c3c(ncc12)CC=C3
InChIInChI=1S/C25H30N4O4/c1-33-6-5-26-23(31)21(30)8-20-18-13-27-19-4-2-3-17(19)22(18)29(28-20)24-9-15-7-16(10-24)12-25(32,11-15)14-24/h2-3,13,15-16,32H,4-12,14H2,1H3,(H,26,31)
InChIKeyDIYIEPSCUUVABH-UHFFFAOYSA-N
MW450.54 g/mol
LogP1.91
Rot. Bonds7

About 3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide

3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide (PubChem CID 58146683) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide.

Molecular Properties

Compound Name3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide
PubChem CID58146683
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide
SMILESCOCCNC(=O)C(=O)Cc1nn(C23CC4CC(CC(O)(C4)C2)C3)c2c3c(ncc12)CC=C3
InChIInChI=1S/C25H30N4O4/c1-33-6-5-26-23(31)21(30)8-20-18-13-27-19-4-2-3-17(19)22(18)29(28-20)24-9-15-7-16(10-24)12-25(32,11-15)14-24/h2-3,13,15-16,32H,4-12,14H2,1H3,(H,26,31)
InChIKeyDIYIEPSCUUVABH-UHFFFAOYSA-N
XLogP1.91
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide with MolForge

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Related Compounds

3-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-1-piperidin-1-ylpropane-1,2-dione
CID 58146659
N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide
CID 23725347
4-[[3-(morpholin-4-ylmethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
CID 58146877
4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 76659220
N-(2-methoxyethyl)-2-oxobutanamide
CID 141125375
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetamide
CID 98129447
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9270327
N-[(1R)-1-[(5R,7R)-3-hydroxy-1-adamantyl]ethyl]-2-methoxypyrimidine-5-carboxamide
CID 99957505
1-(1-adamantyl)-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 2941897
3-hydroxy-N-[2-(2-methoxyphenyl)ethyl]adamantane-1-carboxamide
CID 42907591
1-(2-methoxyethyl)-3-(1,3-oxazol-4-yl)urea
CID 130626516
N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787770

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide?
The IUPAC name of 3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide (CID 58146683) is 3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide.
What is the SMILES notation for 3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide?
The canonical SMILES for 3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide is COCCNC(=O)C(=O)Cc1nn(C23CC4CC(CC(O)(C4)C2)C3)c2c3c(ncc12)CC=C3.
What is the InChIKey of 3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide?
The InChIKey is DIYIEPSCUUVABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-33-6-5-26-23(31)21(30)8-20-18-13-27-19-4-2-3-17(19)22(18)29(28-20)24-9-15-7-16(10-24)12-25(32,11-15)14-24/h2-3,13,15-16,32H,4-12,14H2,1H3,(H,26,31).
What are the key properties of 3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide?
3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide has a molecular weight of 450.54 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxy-1-adamantyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]-N-(2-methoxyethyl)-2-oxopropanamide is sourced from PubChem (CID 58146683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).