(3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine

C24H36N2O3 — CID 168755437

IUPAC(3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
SMILESCOC1C=C(CN2CCN[C@H](C3=C(C(C)C)CCC=C3)C2)C=CC1OC1COC1
InChIInChI=1S/C24H36N2O3/c1-17(2)20-6-4-5-7-21(20)22-14-26(11-10-25-22)13-18-8-9-23(24(12-18)27-3)29-19-15-28-16-19/h5,7-9,12,17,19,22-25H,4,6,10-11,13-16H2,1-3H3/t22-,23?,24?/m0/s1
InChIKeyJDNJEAMXDMBXDQ-BOMBAVFCSA-N
MW400.56 g/mol
LogP2.86
Rot. Bonds7

About (3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine

(3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine (PubChem CID 168755437) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine.

Molecular Properties

Compound Name(3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
PubChem CID168755437
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
SMILESCOC1C=C(CN2CCN[C@H](C3=C(C(C)C)CCC=C3)C2)C=CC1OC1COC1
InChIInChI=1S/C24H36N2O3/c1-17(2)20-6-4-5-7-21(20)22-14-26(11-10-25-22)13-18-8-9-23(24(12-18)27-3)29-19-15-28-16-19/h5,7-9,12,17,19,22-25H,4,6,10-11,13-16H2,1-3H3/t22-,23?,24?/m0/s1
InChIKeyJDNJEAMXDMBXDQ-BOMBAVFCSA-N
XLogP2.86
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine 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 (3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The IUPAC name of (3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine (CID 168755437) is (3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine.
What is the SMILES notation for (3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The canonical SMILES for (3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine is COC1C=C(CN2CCN[C@H](C3=C(C(C)C)CCC=C3)C2)C=CC1OC1COC1.
What is the InChIKey of (3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The InChIKey is JDNJEAMXDMBXDQ-BOMBAVFCSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-17(2)20-6-4-5-7-21(20)22-14-26(11-10-25-22)13-18-8-9-23(24(12-18)27-3)29-19-15-28-16-19/h5,7-9,12,17,19,22-25H,4,6,10-11,13-16H2,1-3H3/t22-,23?,24?/m0/s1.
What are the key properties of (3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
(3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine has a molecular weight of 400.56 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine is sourced from PubChem (CID 168755437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).