6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C31H32N8O3 — CID 58146548

IUPAC6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3noc(-c4cnc5c(c4NC4C6CC7CC4CC(O)(C7)C6)C=CC5)n3)CC2)nc1
InChIInChI=1S/C31H32N8O3/c32-15-18-4-5-25(34-16-18)38-6-8-39(9-7-38)30(40)28-36-29(42-37-28)23-17-33-24-3-1-2-22(24)27(23)35-26-20-10-19-11-21(26)14-31(41,12-19)13-20/h1-2,4-5,16-17,19-21,26,41H,3,6-14H2,(H,33,35)
InChIKeyUUNMISPWABRBEV-UHFFFAOYSA-N
MW564.65 g/mol
LogP3.28
Rot. Bonds5

About 6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 58146548) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID58146548
Molecular FormulaC31H32N8O3
Molecular Weight564.65 g/mol
Exact Mass564.26
IUPAC Name6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3noc(-c4cnc5c(c4NC4C6CC7CC4CC(O)(C7)C6)C=CC5)n3)CC2)nc1
InChIInChI=1S/C31H32N8O3/c32-15-18-4-5-25(34-16-18)38-6-8-39(9-7-38)30(40)28-36-29(42-37-28)23-17-33-24-3-1-2-22(24)27(23)35-26-20-10-19-11-21(26)14-31(41,12-19)13-20/h1-2,4-5,16-17,19-21,26,41H,3,6-14H2,(H,33,35)
InChIKeyUUNMISPWABRBEV-UHFFFAOYSA-N
XLogP3.28
TPSA144.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one
CID 58146563
(3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
CID 58146868
[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-[(2S)-2-(methoxymethyl)morpholin-4-yl]methanone
CID 70796111
4-[[3-(morpholin-4-ylmethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
CID 58146877
6-[4-(4-methylsulfanylpyrimidine-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 154873773
[(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
(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155545
4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 58146299
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087
N-(1-adamantyl)-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide
CID 16588026
4-(5-cyano-2-pyridinyl)-N-phenylpiperazine-1-carboxamide
CID 2746537

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 58146548) is 6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3noc(-c4cnc5c(c4NC4C6CC7CC4CC(O)(C7)C6)C=CC5)n3)CC2)nc1.
What is the InChIKey of 6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UUNMISPWABRBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O3/c32-15-18-4-5-25(34-16-18)38-6-8-39(9-7-38)30(40)28-36-29(42-37-28)23-17-33-24-3-1-2-22(24)27(23)35-26-20-10-19-11-21(26)14-31(41,12-19)13-20/h1-2,4-5,16-17,19-21,26,41H,3,6-14H2,(H,33,35).
What are the key properties of 6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 564.65 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 58146548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).