4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol

C22H33NO2 — CID 71276615

IUPAC4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol
SMILESOC1(C2=CC=C(/C=C3\CCCN(C4CCC4)CC3)CC2)CCOCC1
InChIInChI=1S/C22H33NO2/c24-22(11-15-25-16-12-22)20-8-6-19(7-9-20)17-18-3-2-13-23(14-10-18)21-4-1-5-21/h6,8,17,21,24H,1-5,7,9-16H2/b18-17+
InChIKeySJTUKLQSHPCDDX-ISLYRVAYSA-N
MW343.51 g/mol
LogP4.14
Rot. Bonds3

About 4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol

4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol (PubChem CID 71276615) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol
PubChem CID71276615
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol
SMILESOC1(C2=CC=C(/C=C3\CCCN(C4CCC4)CC3)CC2)CCOCC1
InChIInChI=1S/C22H33NO2/c24-22(11-15-25-16-12-22)20-8-6-19(7-9-20)17-18-3-2-13-23(14-10-18)21-4-1-5-21/h6,8,17,21,24H,1-5,7,9-16H2/b18-17+
InChIKeySJTUKLQSHPCDDX-ISLYRVAYSA-N
XLogP4.14
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol 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 4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol?
The IUPAC name of 4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol (CID 71276615) is 4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol.
What is the SMILES notation for 4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol?
The canonical SMILES for 4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol is OC1(C2=CC=C(/C=C3\CCCN(C4CCC4)CC3)CC2)CCOCC1.
What is the InChIKey of 4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol?
The InChIKey is SJTUKLQSHPCDDX-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H33NO2/c24-22(11-15-25-16-12-22)20-8-6-19(7-9-20)17-18-3-2-13-23(14-10-18)21-4-1-5-21/h6,8,17,21,24H,1-5,7,9-16H2/b18-17+.
What are the key properties of 4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol?
4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol has a molecular weight of 343.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol is sourced from PubChem (CID 71276615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).