CID 95794118

C28H33N3O2 — CID 95794118

IUPAC—
SMILESCOc1ccc2c(c1)N[C@@]1(COC3(CCN(CCCc4ccccc4)CC3)C1)c1cccn1-2
InChIInChI=1S/C28H33N3O2/c1-32-23-11-12-25-24(19-23)29-28(26-10-6-16-31(25)26)20-27(33-21-28)13-17-30(18-14-27)15-5-9-22-7-3-2-4-8-22/h2-4,6-8,10-12,16,19,29H,5,9,13-15,17-18,20-21H2,1H3/t28-/m0/s1
InChIKeyXQVNUWKBBLYIRK-NDEPHWFRSA-N
MW443.59 g/mol
LogP4.99
Rot. Bonds5

About CID 95794118

CID 95794118 (PubChem CID 95794118) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol.

Molecular Properties

Compound NameCID 95794118
PubChem CID95794118
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name—
SMILESCOc1ccc2c(c1)N[C@@]1(COC3(CCN(CCCc4ccccc4)CC3)C1)c1cccn1-2
InChIInChI=1S/C28H33N3O2/c1-32-23-11-12-25-24(19-23)29-28(26-10-6-16-31(25)26)20-27(33-21-28)13-17-30(18-14-27)15-5-9-22-7-3-2-4-8-22/h2-4,6-8,10-12,16,19,29H,5,9,13-15,17-18,20-21H2,1H3/t28-/m0/s1
InChIKeyXQVNUWKBBLYIRK-NDEPHWFRSA-N
XLogP4.99
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze CID 95794118 with MolForge

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

Launch Full Analysis

Related Compounds

CID 110212525
CID 110212525
CID 110212532
CID 110212532
CID 110212523
CID 110212523
CID 95794123
CID 95794123
CID 110212601
CID 110212601
CID 95794206
CID 95794206
CID 95794222
CID 95794222
CID 110212622
CID 110212622
1'-benzylsulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53025766
1'-[4,4-bis(4-fluorophenyl)butyl]-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,3'-piperidine]
CID 46950218
CID 110212554
CID 110212554
1'-(2-chlorophenyl)sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53025780

Frequently Asked Questions

What is the IUPAC name of CID 95794118?
The IUPAC name of CID 95794118 (CID 95794118) is not available.
What is the SMILES notation for CID 95794118?
The canonical SMILES for CID 95794118 is COc1ccc2c(c1)N[C@@]1(COC3(CCN(CCCc4ccccc4)CC3)C1)c1cccn1-2.
What is the InChIKey of CID 95794118?
The InChIKey is XQVNUWKBBLYIRK-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-32-23-11-12-25-24(19-23)29-28(26-10-6-16-31(25)26)20-27(33-21-28)13-17-30(18-14-27)15-5-9-22-7-3-2-4-8-22/h2-4,6-8,10-12,16,19,29H,5,9,13-15,17-18,20-21H2,1H3/t28-/m0/s1.
What are the key properties of CID 95794118?
CID 95794118 has a molecular weight of 443.59 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 95794118 is sourced from PubChem (CID 95794118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).