[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

C26H34N6O5 — CID 70796111

IUPAC[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
SMILESCOC[C@@H]1CN(C(=O)c2noc(-c3cnc4c(c3NC3[C@@H]5CC6C[C@H]3CC(O)(C6)C5)CCN4)n2)CCO1
InChIInChI=1S/C26H34N6O5/c1-35-13-17-12-32(4-5-36-17)25(33)23-30-24(37-31-23)19-11-28-22-18(2-3-27-22)21(19)29-20-15-6-14-7-16(20)10-26(34,8-14)9-15/h11,14-17,20,34H,2-10,12-13H2,1H3,(H2,27,28,29)/t14?,15-,16+,17-,20?,26?/m0/s1
InChIKeyKGEHOEMLNYTIEV-HPHCFFHZSA-N
MW510.60 g/mol
LogP1.94
Rot. Bonds6

About [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

[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 (PubChem CID 70796111) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70796111
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Name[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
SMILESCOC[C@@H]1CN(C(=O)c2noc(-c3cnc4c(c3NC3[C@@H]5CC6C[C@H]3CC(O)(C6)C5)CCN4)n2)CCO1
InChIInChI=1S/C26H34N6O5/c1-35-13-17-12-32(4-5-36-17)25(33)23-30-24(37-31-23)19-11-28-22-18(2-3-27-22)21(19)29-20-15-6-14-7-16(20)10-26(34,8-14)9-15/h11,14-17,20,34H,2-10,12-13H2,1H3,(H2,27,28,29)/t14?,15-,16+,17-,20?,26?/m0/s1
InChIKeyKGEHOEMLNYTIEV-HPHCFFHZSA-N
XLogP1.94
TPSA134.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COC[C@@H]1CN(C(=O)c2noc(-c3cnc4c(c3NC3[C@@H]5CC6C[C@H]3CC(O)(C6)C5)CCN4)n2)CCO1.
What is the InChIKey of [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?
The InChIKey is KGEHOEMLNYTIEV-HPHCFFHZSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-35-13-17-12-32(4-5-36-17)25(33)23-30-24(37-31-23)19-11-28-22-18(2-3-27-22)21(19)29-20-15-6-14-7-16(20)10-26(34,8-14)9-15/h11,14-17,20,34H,2-10,12-13H2,1H3,(H2,27,28,29)/t14?,15-,16+,17-,20?,26?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 510.60 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70796111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).