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

C23H28N6O4 — CID 23725347

IUPACN'-[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
SMILESCOCCNC(=O)C(=O)Nc1[nH]n(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c1cnc1nccc12
InChIInChI=1S/C23H28N6O4/c1-33-5-4-25-21(30)22(31)27-20-16-11-26-19-15(2-3-24-19)18(16)29(28-20)17-13-6-12-7-14(17)10-23(32,8-12)9-13/h2-3,11-14,17,28,32H,4-10H2,1H3,(H,25,30)(H,27,31)/t12?,13-,14+,17?,23?
InChIKeyYBROJSBRANOONL-ZAPIOEQKSA-N
MW452.52 g/mol
LogP1.73
Rot. Bonds5

About 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

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 (PubChem CID 23725347) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID23725347
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC NameN'-[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
SMILESCOCCNC(=O)C(=O)Nc1[nH]n(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c1cnc1nccc12
InChIInChI=1S/C23H28N6O4/c1-33-5-4-25-21(30)22(31)27-20-16-11-26-19-15(2-3-24-19)18(16)29(28-20)17-13-6-12-7-14(17)10-23(32,8-12)9-13/h2-3,11-14,17,28,32H,4-10H2,1H3,(H,25,30)(H,27,31)/t12?,13-,14+,17?,23?
InChIKeyYBROJSBRANOONL-ZAPIOEQKSA-N
XLogP1.73
TPSA134.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.73
H-Bond Donors ≤ 54
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 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 with MolForge

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Related Compounds

N'-[3-[(1S,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-methyloxamide
CID 23725348
N'-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide
CID 59291889
3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide
CID 159446619
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
(3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol
CID 66726973
1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide
CID 77168395
N-(5-hydroxy-2-adamantyl)-2-propoxypyridine-3-carboxamide
CID 141207972
5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide
CID 142697503
N-(2-methoxyethyl)-N'-(pyridin-4-ylmethyl)oxamide
CID 5077077
1-(2-methoxyethyl)-3-(5-methyl-2-pyridinyl)urea
CID 84600557
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=O)C(=O)Nc1[nH]n(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c1cnc1nccc12.
What is the InChIKey of 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?
The InChIKey is YBROJSBRANOONL-ZAPIOEQKSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-33-5-4-25-21(30)22(31)27-20-16-11-26-19-15(2-3-24-19)18(16)29(28-20)17-13-6-12-7-14(17)10-23(32,8-12)9-13/h2-3,11-14,17,28,32H,4-10H2,1H3,(H,25,30)(H,27,31)/t12?,13-,14+,17?,23?.
What are the key properties of 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?
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 has a molecular weight of 452.52 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23725347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).