CID 20801869

C22H30N2O5 — CID 20801869

IUPAC—
SMILESCOC(=O)c1cncn1CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H30N2O5/c1-26-20(25)19-11-23-13-24(19)12-14-2-4-21(5-3-14)27-22(29-28-21)17-7-15-6-16(9-17)10-18(22)8-15/h11,13-18H,2-10,12H2,1H3
InChIKeyIFAMSBCYRQLSLR-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.69
Rot. Bonds3

About CID 20801869

CID 20801869 (PubChem CID 20801869) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol.

Molecular Properties

Compound NameCID 20801869
PubChem CID20801869
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name—
SMILESCOC(=O)c1cncn1CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H30N2O5/c1-26-20(25)19-11-23-13-24(19)12-14-2-4-21(5-3-14)27-22(29-28-21)17-7-15-6-16(9-17)10-18(22)8-15/h11,13-18H,2-10,12H2,1H3
InChIKeyIFAMSBCYRQLSLR-UHFFFAOYSA-N
XLogP3.69
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
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 20801869?
The IUPAC name of CID 20801869 (CID 20801869) is not available.
What is the SMILES notation for CID 20801869?
The canonical SMILES for CID 20801869 is COC(=O)c1cncn1CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.
What is the InChIKey of CID 20801869?
The InChIKey is IFAMSBCYRQLSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-26-20(25)19-11-23-13-24(19)12-14-2-4-21(5-3-14)27-22(29-28-21)17-7-15-6-16(9-17)10-18(22)8-15/h11,13-18H,2-10,12H2,1H3.
What are the key properties of CID 20801869?
CID 20801869 has a molecular weight of 402.49 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20801869 is sourced from PubChem (CID 20801869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).