[4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

C23H30N4O2 — CID 19590825

IUPAC[4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c2c(C)noc2n1
InChIInChI=1S/C23H30N4O2/c1-13-7-19(20-14(2)25-29-22(20)24-13)23(28)27-5-3-26(4-6-27)21-17-9-15-8-16(11-17)12-18(21)10-15/h7,15-18,21H,3-6,8-12H2,1-2H3
InChIKeyVXPBQAFDDNMODI-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.42
Rot. Bonds2

About [4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

[4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (PubChem CID 19590825) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
PubChem CID19590825
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name[4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c2c(C)noc2n1
InChIInChI=1S/C23H30N4O2/c1-13-7-19(20-14(2)25-29-22(20)24-13)23(28)27-5-3-26(4-6-27)21-17-9-15-8-16(11-17)12-18(21)10-15/h7,15-18,21H,3-6,8-12H2,1-2H3
InChIKeyVXPBQAFDDNMODI-UHFFFAOYSA-N
XLogP3.42
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 18160027
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 51853281
[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 18133209
ethyl 4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 36860748
6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119135858
N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide
CID 110126922
1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 86983183
(6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124961535
(3aR,7aS)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138378781
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51302006
3-[1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56712868
1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258854

Frequently Asked Questions

What is the IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (CID 19590825) is [4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is Cc1cc(C(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c2c(C)noc2n1.
What is the InChIKey of [4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The InChIKey is VXPBQAFDDNMODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-13-7-19(20-14(2)25-29-22(20)24-13)23(28)27-5-3-26(4-6-27)21-17-9-15-8-16(11-17)12-18(21)10-15/h7,15-18,21H,3-6,8-12H2,1-2H3.
What are the key properties of [4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
[4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone has a molecular weight of 394.52 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 19590825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).