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

C21H24N6O3 — CID 23725348

IUPACN'-[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
SMILESCNC(=O)C(=O)Nc1[nH]n(C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c2c1cnc1nccc12
InChIInChI=1S/C21H24N6O3/c1-22-19(28)20(29)25-18-14-9-24-17-13(2-3-23-17)16(14)27(26-18)15-11-4-10-5-12(15)8-21(30,6-10)7-11/h2-3,9-12,15,26,30H,4-8H2,1H3,(H,22,28)(H,25,29)/t10?,11-,12-,15?,21?/m0/s1
InChIKeyNDCQRQLRGSJAGL-JURSOMLRSA-N
MW408.46 g/mol
LogP1.71
Rot. Bonds2

About 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

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 (PubChem CID 23725348) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID23725348
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN'-[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
SMILESCNC(=O)C(=O)Nc1[nH]n(C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c2c1cnc1nccc12
InChIInChI=1S/C21H24N6O3/c1-22-19(28)20(29)25-18-14-9-24-17-13(2-3-23-17)16(14)27(26-18)15-11-4-10-5-12(15)8-21(30,6-10)7-11/h2-3,9-12,15,26,30H,4-8H2,1H3,(H,22,28)(H,25,29)/t10?,11-,12-,15?,21?/m0/s1
InChIKeyNDCQRQLRGSJAGL-JURSOMLRSA-N
XLogP1.71
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C(=O)Nc1[nH]n(C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c2c1cnc1nccc12.
What is the InChIKey of 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?
The InChIKey is NDCQRQLRGSJAGL-JURSOMLRSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-22-19(28)20(29)25-18-14-9-24-17-13(2-3-23-17)16(14)27(26-18)15-11-4-10-5-12(15)8-21(30,6-10)7-11/h2-3,9-12,15,26,30H,4-8H2,1H3,(H,22,28)(H,25,29)/t10?,11-,12-,15?,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 408.46 g/mol, XLogP of 1.71, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23725348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).