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

C20H24N4O2 — CID 123406125

IUPAC(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILESOC12CC3C[C@H](C1)C(Nc1c(C4=NNCO4)cnc4c1C=CC4)[C@@H](C3)C2
InChIInChI=1S/C20H24N4O2/c25-20-6-11-4-12(7-20)17(13(5-11)8-20)23-18-14-2-1-3-16(14)21-9-15(18)19-24-22-10-26-19/h1-2,9,11-13,17,22,25H,3-8,10H2,(H,21,23)/t11?,12-,13+,17?,20?
InChIKeyNGEIGSFWDDAWDD-RPLWNGJCSA-N
MW352.44 g/mol
LogP2.24
Rot. Bonds3

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

(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (PubChem CID 123406125) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
PubChem CID123406125
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILESOC12CC3C[C@H](C1)C(Nc1c(C4=NNCO4)cnc4c1C=CC4)[C@@H](C3)C2
InChIInChI=1S/C20H24N4O2/c25-20-6-11-4-12(7-20)17(13(5-11)8-20)23-18-14-2-1-3-16(14)21-9-15(18)19-24-22-10-26-19/h1-2,9,11-13,17,22,25H,3-8,10H2,(H,21,23)/t11?,12-,13+,17?,20?
InChIKeyNGEIGSFWDDAWDD-RPLWNGJCSA-N
XLogP2.24
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The IUPAC name of (3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (CID 123406125) is (3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for (3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for (3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is OC12CC3C[C@H](C1)C(Nc1c(C4=NNCO4)cnc4c1C=CC4)[C@@H](C3)C2.
What is the InChIKey of (3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The InChIKey is NGEIGSFWDDAWDD-RPLWNGJCSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-20-6-11-4-12(7-20)17(13(5-11)8-20)23-18-14-2-1-3-16(14)21-9-15(18)19-24-22-10-26-19/h1-2,9,11-13,17,22,25H,3-8,10H2,(H,21,23)/t11?,12-,13+,17?,20?.
What are the key properties of (3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol has a molecular weight of 352.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 123406125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).