CID 46885791

C29H36N2O5 — CID 46885791

IUPAC—
SMILESO=C(C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C29H36N2O5/c32-26-17-30(16-25-24-4-2-1-3-20(24)7-10-31(25)26)27(33)21-5-8-28(9-6-21)34-29(36-35-28)22-12-18-11-19(14-22)15-23(29)13-18/h1-4,18-19,21-23,25H,5-17H2
InChIKeyQUGWQEXOEGIEED-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.97
Rot. Bonds1

About CID 46885791

CID 46885791 (PubChem CID 46885791) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol.

Molecular Properties

Compound NameCID 46885791
PubChem CID46885791
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name—
SMILESO=C(C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C29H36N2O5/c32-26-17-30(16-25-24-4-2-1-3-20(24)7-10-31(25)26)27(33)21-5-8-28(9-6-21)34-29(36-35-28)22-12-18-11-19(14-22)15-23(29)13-18/h1-4,18-19,21-23,25H,5-17H2
InChIKeyQUGWQEXOEGIEED-UHFFFAOYSA-N
XLogP3.97
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 46885791?
The IUPAC name of CID 46885791 (CID 46885791) is not available.
What is the SMILES notation for CID 46885791?
The canonical SMILES for CID 46885791 is O=C(C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CC(=O)N2CCc3ccccc3C2C1.
What is the InChIKey of CID 46885791?
The InChIKey is QUGWQEXOEGIEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c32-26-17-30(16-25-24-4-2-1-3-20(24)7-10-31(25)26)27(33)21-5-8-28(9-6-21)34-29(36-35-28)22-12-18-11-19(14-22)15-23(29)13-18/h1-4,18-19,21-23,25H,5-17H2.
What are the key properties of CID 46885791?
CID 46885791 has a molecular weight of 492.62 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46885791 is sourced from PubChem (CID 46885791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).