CID 146582180

C25H35NO4 — CID 146582180

IUPAC—
SMILESCC1CC2CCCC(C2)[C@@]12OO[C@@]1(CCCC(c3ccc(CCC(N)=O)cc3)C1)O2
InChIInChI=1S/C25H35NO4/c1-17-14-19-4-2-6-22(15-19)25(17)28-24(29-30-25)13-3-5-21(16-24)20-10-7-18(8-11-20)9-12-23(26)27/h7-8,10-11,17,19,21-22H,2-6,9,12-16H2,1H3,(H2,26,27)/t17?,19?,21?,22?,24-,25+/m1/s1
InChIKeyAQBZRNOSGRQORI-BOHLXLNKSA-N
MW413.56 g/mol
LogP4.98
Rot. Bonds4

About CID 146582180

CID 146582180 (PubChem CID 146582180) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol.

Molecular Properties

Compound NameCID 146582180
PubChem CID146582180
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name—
SMILESCC1CC2CCCC(C2)[C@@]12OO[C@@]1(CCCC(c3ccc(CCC(N)=O)cc3)C1)O2
InChIInChI=1S/C25H35NO4/c1-17-14-19-4-2-6-22(15-19)25(17)28-24(29-30-25)13-3-5-21(16-24)20-10-7-18(8-11-20)9-12-23(26)27/h7-8,10-11,17,19,21-22H,2-6,9,12-16H2,1H3,(H2,26,27)/t17?,19?,21?,22?,24-,25+/m1/s1
InChIKeyAQBZRNOSGRQORI-BOHLXLNKSA-N
XLogP4.98
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 146582180 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 146582180?
The IUPAC name of CID 146582180 (CID 146582180) is not available.
What is the SMILES notation for CID 146582180?
The canonical SMILES for CID 146582180 is CC1CC2CCCC(C2)[C@@]12OO[C@@]1(CCCC(c3ccc(CCC(N)=O)cc3)C1)O2.
What is the InChIKey of CID 146582180?
The InChIKey is AQBZRNOSGRQORI-BOHLXLNKSA-N. The full InChI is InChI=1S/C25H35NO4/c1-17-14-19-4-2-6-22(15-19)25(17)28-24(29-30-25)13-3-5-21(16-24)20-10-7-18(8-11-20)9-12-23(26)27/h7-8,10-11,17,19,21-22H,2-6,9,12-16H2,1H3,(H2,26,27)/t17?,19?,21?,22?,24-,25+/m1/s1.
What are the key properties of CID 146582180?
CID 146582180 has a molecular weight of 413.56 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146582180 is sourced from PubChem (CID 146582180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).