CID 15947096

C25H40N2O5 — CID 15947096

IUPAC—
SMILESO=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NCCN1CCCCC1
InChIInChI=1S/C25H40N2O5/c28-23(26-8-11-27-9-2-1-3-10-27)17-18-4-6-24(7-5-18)29-31-25(32-30-24)21-13-19-12-20(15-21)16-22(25)14-19/h18-22H,1-17H2,(H,26,28)
InChIKeyKWDGSVBYRIMKIG-UHFFFAOYSA-N
MW448.60 g/mol
LogP3.93
Rot. Bonds5

About CID 15947096

CID 15947096 (PubChem CID 15947096) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol.

Molecular Properties

Compound NameCID 15947096
PubChem CID15947096
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Name—
SMILESO=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NCCN1CCCCC1
InChIInChI=1S/C25H40N2O5/c28-23(26-8-11-27-9-2-1-3-10-27)17-18-4-6-24(7-5-18)29-31-25(32-30-24)21-13-19-12-20(15-21)16-22(25)14-19/h18-22H,1-17H2,(H,26,28)
InChIKeyKWDGSVBYRIMKIG-UHFFFAOYSA-N
XLogP3.93
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Arterolane
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CID 71601513
2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(4-methylpiperazin-1-YL)ethan-1-one
CID 10001283
N-(2-Amino-2-oxoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide
CID 11509113
N-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide
CID 11512167
2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperazin-1-YL)ethan-1-one
CID 11757579
1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one
CID 11757883
CID 15947095
CID 15947095
2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-1-(piperazin-1-YL)ethan-1-one
CID 137374736
CID 54757704
CID 54757704

Frequently Asked Questions

What is the IUPAC name of CID 15947096?
The IUPAC name of CID 15947096 (CID 15947096) is not available.
What is the SMILES notation for CID 15947096?
The canonical SMILES for CID 15947096 is O=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NCCN1CCCCC1.
What is the InChIKey of CID 15947096?
The InChIKey is KWDGSVBYRIMKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O5/c28-23(26-8-11-27-9-2-1-3-10-27)17-18-4-6-24(7-5-18)29-31-25(32-30-24)21-13-19-12-20(15-21)16-22(25)14-19/h18-22H,1-17H2,(H,26,28).
What are the key properties of CID 15947096?
CID 15947096 has a molecular weight of 448.60 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15947096 is sourced from PubChem (CID 15947096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).