4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol

C20H28N4O2 — CID 58146331

IUPAC4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILESNC(CNO)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C20H28N4O2/c21-16(10-23-26)15-9-22-17-3-1-2-14(17)19(15)24-18-12-4-11-5-13(18)8-20(25,6-11)7-12/h1-2,9,11-13,16,18,23,25-26H,3-8,10,21H2,(H,22,24)
InChIKeyXXJCKGCXIFMBFJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.98
Rot. Bonds5

About 4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol

4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (PubChem CID 58146331) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
PubChem CID58146331
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILESNC(CNO)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C20H28N4O2/c21-16(10-23-26)15-9-22-17-3-1-2-14(17)19(15)24-18-12-4-11-5-13(18)8-20(25,6-11)7-12/h1-2,9,11-13,16,18,23,25-26H,3-8,10,21H2,(H,22,24)
InChIKeyXXJCKGCXIFMBFJ-UHFFFAOYSA-N
XLogP1.98
TPSA103.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The IUPAC name of 4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (CID 58146331) is 4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for 4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for 4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is NC(CNO)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2.
What is the InChIKey of 4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The InChIKey is XXJCKGCXIFMBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c21-16(10-23-26)15-9-22-17-3-1-2-14(17)19(15)24-18-12-4-11-5-13(18)8-20(25,6-11)7-12/h1-2,9,11-13,16,18,23,25-26H,3-8,10,21H2,(H,22,24).
What are the key properties of 4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol has a molecular weight of 356.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-amino-2-(hydroxyamino)ethyl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 58146331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).