CID 56683685

C27H43N3O5 — CID 56683685

IUPAC—
SMILESO=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)N1CCN(C2CCNCC2)CC1
InChIInChI=1S/C27H43N3O5/c31-25(30-11-9-29(10-12-30)24-3-7-28-8-4-24)18-19-1-5-26(6-2-19)32-34-27(35-33-26)22-14-20-13-21(16-22)17-23(27)15-20/h19-24,28H,1-18H2
InChIKeyFZFHXNZVTFARFY-UHFFFAOYSA-N
MW489.66 g/mol
LogP3.22
Rot. Bonds3

About CID 56683685

CID 56683685 (PubChem CID 56683685) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol.

Molecular Properties

Compound NameCID 56683685
PubChem CID56683685
Molecular FormulaC27H43N3O5
Molecular Weight489.66 g/mol
Exact Mass489.32
IUPAC Name—
SMILESO=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)N1CCN(C2CCNCC2)CC1
InChIInChI=1S/C27H43N3O5/c31-25(30-11-9-29(10-12-30)24-3-7-28-8-4-24)18-19-1-5-26(6-2-19)32-34-27(35-33-26)22-14-20-13-21(16-22)17-23(27)15-20/h19-24,28H,1-18H2
InChIKeyFZFHXNZVTFARFY-UHFFFAOYSA-N
XLogP3.22
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 56683685?
The IUPAC name of CID 56683685 (CID 56683685) is not available.
What is the SMILES notation for CID 56683685?
The canonical SMILES for CID 56683685 is O=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)N1CCN(C2CCNCC2)CC1.
What is the InChIKey of CID 56683685?
The InChIKey is FZFHXNZVTFARFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O5/c31-25(30-11-9-29(10-12-30)24-3-7-28-8-4-24)18-19-1-5-26(6-2-19)32-34-27(35-33-26)22-14-20-13-21(16-22)17-23(27)15-20/h19-24,28H,1-18H2.
What are the key properties of CID 56683685?
CID 56683685 has a molecular weight of 489.66 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56683685 is sourced from PubChem (CID 56683685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).