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

C23H30N4O3 — CID 123216328

IUPAC(3R,5S)-4-[[3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILESCC(C)(O)C1NN=C(c2cnc3c(c2NC2[C@@H]4CC5C[C@H]2CC(O)(C5)C4)C=CC3)O1
InChIInChI=1S/C23H30N4O3/c1-22(2,28)21-27-26-20(30-21)16-11-24-17-5-3-4-15(17)19(16)25-18-13-6-12-7-14(18)10-23(29,8-12)9-13/h3-4,11-14,18,21,27-29H,5-10H2,1-2H3,(H,24,25)/t12?,13-,14+,18?,21?,23?
InChIKeySGRWCDAMNXGURJ-LISVUQBLSA-N
MW410.52 g/mol
LogP2.38
Rot. Bonds4

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

(3R,5S)-4-[[3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (PubChem CID 123216328) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3R,5S)-4-[[3-[2-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
PubChem CID123216328
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name(3R,5S)-4-[[3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILESCC(C)(O)C1NN=C(c2cnc3c(c2NC2[C@@H]4CC5C[C@H]2CC(O)(C5)C4)C=CC3)O1
InChIInChI=1S/C23H30N4O3/c1-22(2,28)21-27-26-20(30-21)16-11-24-17-5-3-4-15(17)19(16)25-18-13-6-12-7-14(18)10-23(29,8-12)9-13/h3-4,11-14,18,21,27-29H,5-10H2,1-2H3,(H,24,25)/t12?,13-,14+,18?,21?,23?
InChIKeySGRWCDAMNXGURJ-LISVUQBLSA-N
XLogP2.38
TPSA99.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-[[3-[2-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (CID 123216328) is (3R,5S)-4-[[3-[2-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is CC(C)(O)C1NN=C(c2cnc3c(c2NC2[C@@H]4CC5C[C@H]2CC(O)(C5)C4)C=CC3)O1.
What is the InChIKey of (3R,5S)-4-[[3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The InChIKey is SGRWCDAMNXGURJ-LISVUQBLSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-22(2,28)21-27-26-20(30-21)16-11-24-17-5-3-4-15(17)19(16)25-18-13-6-12-7-14(18)10-23(29,8-12)9-13/h3-4,11-14,18,21,27-29H,5-10H2,1-2H3,(H,24,25)/t12?,13-,14+,18?,21?,23?.
What are the key properties of (3R,5S)-4-[[3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
(3R,5S)-4-[[3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol has a molecular weight of 410.52 g/mol, XLogP of 2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-[[3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 123216328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).