1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone

C25H43NO7 — CID 19387509

IUPAC1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone
SMILESO=C(N1CCOCCOCCOCCOCCOCCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H43NO7/c27-24(25-18-21-15-22(19-25)17-23(16-21)20-25)26-1-3-28-5-7-30-9-11-32-13-14-33-12-10-31-8-6-29-4-2-26/h21-23H,1-20H2
InChIKeyMZBYPYSGVGPWAY-UHFFFAOYSA-N
MW469.62 g/mol
LogP2.14
Rot. Bonds1

About 1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone

1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone (PubChem CID 19387509) has the molecular formula C25H43NO7 and a molecular weight of 469.62 g/mol. Its IUPAC name is 1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone.

Molecular Properties

Compound Name1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone
PubChem CID19387509
Molecular FormulaC25H43NO7
Molecular Weight469.62 g/mol
Exact Mass469.30
IUPAC Name1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone
SMILESO=C(N1CCOCCOCCOCCOCCOCCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H43NO7/c27-24(25-18-21-15-22(19-25)17-23(16-21)20-25)26-1-3-28-5-7-30-9-11-32-13-14-33-12-10-31-8-6-29-4-2-26/h21-23H,1-20H2
InChIKeyMZBYPYSGVGPWAY-UHFFFAOYSA-N
XLogP2.14
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone?
The IUPAC name of 1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone (CID 19387509) is 1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone.
What is the SMILES notation for 1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone?
The canonical SMILES for 1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone is O=C(N1CCOCCOCCOCCOCCOCCOCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone?
The InChIKey is MZBYPYSGVGPWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO7/c27-24(25-18-21-15-22(19-25)17-23(16-21)20-25)26-1-3-28-5-7-30-9-11-32-13-14-33-12-10-31-8-6-29-4-2-26/h21-23H,1-20H2.
What are the key properties of 1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone?
1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone has a molecular weight of 469.62 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone is sourced from PubChem (CID 19387509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).