1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol

C26H37N3O2 — CID 54447381

IUPAC1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol
SMILESCn1c(O)c2c(c1O)C1(CCN(C3CCCCCCCC3)CC1)N(c1ccccc1)C2
InChIInChI=1S/C26H37N3O2/c1-27-24(30)22-19-29(21-13-9-6-10-14-21)26(23(22)25(27)31)15-17-28(18-16-26)20-11-7-4-2-3-5-8-12-20/h6,9-10,13-14,20,30-31H,2-5,7-8,11-12,15-19H2,1H3
InChIKeyWSMJTPYHNXMSEV-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.25
Rot. Bonds2

About 1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol

1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol (PubChem CID 54447381) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol.

Molecular Properties

Compound Name1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol
PubChem CID54447381
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol
SMILESCn1c(O)c2c(c1O)C1(CCN(C3CCCCCCCC3)CC1)N(c1ccccc1)C2
InChIInChI=1S/C26H37N3O2/c1-27-24(30)22-19-29(21-13-9-6-10-14-21)26(23(22)25(27)31)15-17-28(18-16-26)20-11-7-4-2-3-5-8-12-20/h6,9-10,13-14,20,30-31H,2-5,7-8,11-12,15-19H2,1H3
InChIKeyWSMJTPYHNXMSEV-UHFFFAOYSA-N
XLogP5.25
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol 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 1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol?
The IUPAC name of 1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol (CID 54447381) is 1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol.
What is the SMILES notation for 1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol?
The canonical SMILES for 1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol is Cn1c(O)c2c(c1O)C1(CCN(C3CCCCCCCC3)CC1)N(c1ccccc1)C2.
What is the InChIKey of 1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol?
The InChIKey is WSMJTPYHNXMSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-27-24(30)22-19-29(21-13-9-6-10-14-21)26(23(22)25(27)31)15-17-28(18-16-26)20-11-7-4-2-3-5-8-12-20/h6,9-10,13-14,20,30-31H,2-5,7-8,11-12,15-19H2,1H3.
What are the key properties of 1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol?
1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol has a molecular weight of 423.60 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclononyl-2-methyl-5-phenylspiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol is sourced from PubChem (CID 54447381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).