3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide

C29H43N3O5 — CID 44634268

IUPAC3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESO=C(CCC1(CCNCc2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1
InChIInChI=1S/C29H43N3O5/c33-27(31-10-11-32-12-14-34-15-13-32)6-7-28(8-9-30-21-22-4-2-1-3-5-22)35-29(37-36-28)25-17-23-16-24(19-25)20-26(29)18-23/h1-5,23-26,30H,6-21H2,(H,31,33)
InChIKeyXIGYSHAVACSFSY-UHFFFAOYSA-N
MW513.68 g/mol
LogP3.22
Rot. Bonds11

About 3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide

3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 44634268) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is 3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID44634268
Molecular FormulaC29H43N3O5
Molecular Weight513.68 g/mol
Exact Mass513.32
IUPAC Name3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESO=C(CCC1(CCNCc2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1
InChIInChI=1S/C29H43N3O5/c33-27(31-10-11-32-12-14-34-15-13-32)6-7-28(8-9-30-21-22-4-2-1-3-5-22)35-29(37-36-28)25-17-23-16-24(19-25)20-26(29)18-23/h1-5,23-26,30H,6-21H2,(H,31,33)
InChIKeyXIGYSHAVACSFSY-UHFFFAOYSA-N
XLogP3.22
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 44634268) is 3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide is O=C(CCC1(CCNCc2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1.
What is the InChIKey of 3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is XIGYSHAVACSFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O5/c33-27(31-10-11-32-12-14-34-15-13-32)6-7-28(8-9-30-21-22-4-2-1-3-5-22)35-29(37-36-28)25-17-23-16-24(19-25)20-26(29)18-23/h1-5,23-26,30H,6-21H2,(H,31,33).
What are the key properties of 3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 513.68 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(benzylamino)ethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 44634268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).