4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol

C27H48N2O — CID 10811862

IUPAC4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol
SMILESOC(CCCN1CCCCC1)(CCCN1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H48N2O/c30-27(9-7-15-28-11-3-1-4-12-28,10-8-16-29-13-5-2-6-14-29)26-20-23-17-24(21-26)19-25(18-23)22-26/h23-25,30H,1-22H2
InChIKeyUHVVRWZWGPRVKK-UHFFFAOYSA-N
MW416.69 g/mol
LogP5.47
Rot. Bonds9

About 4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol

4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol (PubChem CID 10811862) has the molecular formula C27H48N2O and a molecular weight of 416.69 g/mol. Its IUPAC name is 4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol.

Molecular Properties

Compound Name4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol
PubChem CID10811862
Molecular FormulaC27H48N2O
Molecular Weight416.69 g/mol
Exact Mass416.38
IUPAC Name4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol
SMILESOC(CCCN1CCCCC1)(CCCN1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H48N2O/c30-27(9-7-15-28-11-3-1-4-12-28,10-8-16-29-13-5-2-6-14-29)26-20-23-17-24(21-26)19-25(18-23)22-26/h23-25,30H,1-22H2
InChIKeyUHVVRWZWGPRVKK-UHFFFAOYSA-N
XLogP5.47
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol?
The IUPAC name of 4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol (CID 10811862) is 4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol.
What is the SMILES notation for 4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol?
The canonical SMILES for 4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol is OC(CCCN1CCCCC1)(CCCN1CCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol?
The InChIKey is UHVVRWZWGPRVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O/c30-27(9-7-15-28-11-3-1-4-12-28,10-8-16-29-13-5-2-6-14-29)26-20-23-17-24(21-26)19-25(18-23)22-26/h23-25,30H,1-22H2.
What are the key properties of 4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol?
4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol has a molecular weight of 416.69 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-1,7-di(piperidin-1-yl)heptan-4-ol is sourced from PubChem (CID 10811862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).