4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol

C21H25N3O2 — CID 58146618

IUPAC4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILESOC12CC3CC(C1)C(Nc1c(C4=NCCO4)cnc4c1C=CC4)C(C3)C2
InChIInChI=1S/C21H25N3O2/c25-21-8-12-6-13(9-21)18(14(7-12)10-21)24-19-15-2-1-3-17(15)23-11-16(19)20-22-4-5-26-20/h1-2,11-14,18,25H,3-10H2,(H,23,24)
InChIKeyRLURFWNAONIORN-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.78
Rot. Bonds3

About 4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol

4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (PubChem CID 58146618) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
PubChem CID58146618
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILESOC12CC3CC(C1)C(Nc1c(C4=NCCO4)cnc4c1C=CC4)C(C3)C2
InChIInChI=1S/C21H25N3O2/c25-21-8-12-6-13(9-21)18(14(7-12)10-21)24-19-15-2-1-3-17(15)23-11-16(19)20-22-4-5-26-20/h1-2,11-14,18,25H,3-10H2,(H,23,24)
InChIKeyRLURFWNAONIORN-UHFFFAOYSA-N
XLogP2.78
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The IUPAC name of 4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (CID 58146618) is 4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for 4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for 4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is OC12CC3CC(C1)C(Nc1c(C4=NCCO4)cnc4c1C=CC4)C(C3)C2.
What is the InChIKey of 4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The InChIKey is RLURFWNAONIORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21-8-12-6-13(9-21)18(14(7-12)10-21)24-19-15-2-1-3-17(15)23-11-16(19)20-22-4-5-26-20/h1-2,11-14,18,25H,3-10H2,(H,23,24).
What are the key properties of 4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol has a molecular weight of 351.45 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4,5-dihydro-1,3-oxazol-2-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 58146618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).