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

C21H26N4O2 — CID 123428328

IUPAC[(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]-1-adamantyl]methanol
SMILESOCC12CC3C[C@H](C1)C(Nc1c(C4=NNCO4)cnc4c1C=CC4)[C@@H](C3)C2
InChIInChI=1S/C21H26N4O2/c26-10-21-6-12-4-13(7-21)18(14(5-12)8-21)24-19-15-2-1-3-17(15)22-9-16(19)20-25-23-11-27-20/h1-2,9,12-14,18,23,26H,3-8,10-11H2,(H,22,24)/t12?,13-,14+,18?,21?
InChIKeyHSHHHUQDHLVTMQ-ZLBVVEMGSA-N
MW366.47 g/mol
LogP2.49
Rot. Bonds4

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

[(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]-1-adamantyl]methanol (PubChem CID 123428328) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 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]-1-adamantyl]methanol.

Molecular Properties

Compound Name[(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]-1-adamantyl]methanol
PubChem CID123428328
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name[(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]-1-adamantyl]methanol
SMILESOCC12CC3C[C@H](C1)C(Nc1c(C4=NNCO4)cnc4c1C=CC4)[C@@H](C3)C2
InChIInChI=1S/C21H26N4O2/c26-10-21-6-12-4-13(7-21)18(14(5-12)8-21)24-19-15-2-1-3-17(15)22-9-16(19)20-25-23-11-27-20/h1-2,9,12-14,18,23,26H,3-8,10-11H2,(H,22,24)/t12?,13-,14+,18?,21?
InChIKeyHSHHHUQDHLVTMQ-ZLBVVEMGSA-N
XLogP2.49
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.49
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]-1-adamantyl]methanol?
The IUPAC name of [(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]-1-adamantyl]methanol (CID 123428328) is [(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]-1-adamantyl]methanol.
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]-1-adamantyl]methanol?
The canonical SMILES for [(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]-1-adamantyl]methanol is OCC12CC3C[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]-1-adamantyl]methanol?
The InChIKey is HSHHHUQDHLVTMQ-ZLBVVEMGSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-10-21-6-12-4-13(7-21)18(14(5-12)8-21)24-19-15-2-1-3-17(15)22-9-16(19)20-25-23-11-27-20/h1-2,9,12-14,18,23,26H,3-8,10-11H2,(H,22,24)/t12?,13-,14+,18?,21?.
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]-1-adamantyl]methanol?
[(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]-1-adamantyl]methanol has a molecular weight of 366.47 g/mol, XLogP of 2.49, 4 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]-1-adamantyl]methanol is sourced from PubChem (CID 123428328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).