[3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone

C21H29N3O2 — CID 31134781

IUPAC[3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone
SMILESO=C([C@@H]1CCOC1)N1CCc2[nH]nc(C34CC5CC(CC(C5)C3)C4)c2C1
InChIInChI=1S/C21H29N3O2/c25-20(16-2-4-26-12-16)24-3-1-18-17(11-24)19(23-22-18)21-8-13-5-14(9-21)7-15(6-13)10-21/h13-16H,1-12H2,(H,22,23)/t13?,14?,15?,16-,21?/m1/s1
InChIKeyBUWKOPHZXGDBRL-HIHZZFLASA-N
MW355.48 g/mol
LogP2.80
Rot. Bonds2

About [3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone

[3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone (PubChem CID 31134781) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone
PubChem CID31134781
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name[3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone
SMILESO=C([C@@H]1CCOC1)N1CCc2[nH]nc(C34CC5CC(CC(C5)C3)C4)c2C1
InChIInChI=1S/C21H29N3O2/c25-20(16-2-4-26-12-16)24-3-1-18-17(11-24)19(23-22-18)21-8-13-5-14(9-21)7-15(6-13)10-21/h13-16H,1-12H2,(H,22,23)/t13?,14?,15?,16-,21?/m1/s1
InChIKeyBUWKOPHZXGDBRL-HIHZZFLASA-N
XLogP2.80
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone?
The IUPAC name of [3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone (CID 31134781) is [3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone.
What is the SMILES notation for [3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone?
The canonical SMILES for [3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone is O=C([C@@H]1CCOC1)N1CCc2[nH]nc(C34CC5CC(CC(C5)C3)C4)c2C1.
What is the InChIKey of [3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone?
The InChIKey is BUWKOPHZXGDBRL-HIHZZFLASA-N. The full InChI is InChI=1S/C21H29N3O2/c25-20(16-2-4-26-12-16)24-3-1-18-17(11-24)19(23-22-18)21-8-13-5-14(9-21)7-15(6-13)10-21/h13-16H,1-12H2,(H,22,23)/t13?,14?,15?,16-,21?/m1/s1.
What are the key properties of [3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone?
[3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone has a molecular weight of 355.48 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(3R)-oxolan-3-yl]methanone is sourced from PubChem (CID 31134781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).