3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane

C36H42N4O6 — CID 16726053

IUPAC3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1cc(-c2cc(CN3CC4CCC(C3)N4Cc3ccnc(-c4cc(OC)c(OC)c(OC)c4)c3)ccn2)cc(OC)c1OC
InChIInChI=1S/C36H42N4O6/c1-41-31-15-25(16-32(42-2)35(31)45-5)29-13-23(9-11-37-29)19-39-21-27-7-8-28(22-39)40(27)20-24-10-12-38-30(14-24)26-17-33(43-3)36(46-6)34(18-26)44-4/h9-18,27-28H,7-8,19-22H2,1-6H3
InChIKeySZXUJNXXESUELF-UHFFFAOYSA-N
MW626.75 g/mol
LogP5.71
Rot. Bonds12

About 3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane

3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 16726053) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is 3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID16726053
Molecular FormulaC36H42N4O6
Molecular Weight626.75 g/mol
Exact Mass626.31
IUPAC Name3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1cc(-c2cc(CN3CC4CCC(C3)N4Cc3ccnc(-c4cc(OC)c(OC)c(OC)c4)c3)ccn2)cc(OC)c1OC
InChIInChI=1S/C36H42N4O6/c1-41-31-15-25(16-32(42-2)35(31)45-5)29-13-23(9-11-37-29)19-39-21-27-7-8-28(22-39)40(27)20-24-10-12-38-30(14-24)26-17-33(43-3)36(46-6)34(18-26)44-4/h9-18,27-28H,7-8,19-22H2,1-6H3
InChIKeySZXUJNXXESUELF-UHFFFAOYSA-N
XLogP5.71
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane 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

Octaverine
CID 68363
1-{4-[5-(3,4,5-Trimethoxyphenyl)pyridin-3-Yl]phenyl}piperazine
CID 71299325
Ldn-214117
CID 91754554
Isoquinolinium, 1-((4-methoxyphenyl)methyl)-2-methyl-5,6,7-trimethoxy-, iodide
CID 199654
2,4-Bis(3,4,5-trimethoxyphenyl)pyridine
CID 90670570
7-Methoxy-1-(3,4,5-trimethoxyphenyl)isoquinoline
CID 146562808
1-(4-Methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pyrrole
CID 162673897
Pyridine, 3,4-dimethyl-2-((3,4,5-trimethoxyphenyl)methyl)-
CID 3044482
3-[2-(4-Fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]pyridine
CID 3367461
2-Methoxy-5-[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenol
CID 10915556
N,N-dimethyl-4-[3-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]aniline
CID 10959469
6,7,8-Trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide
CID 23630593

Frequently Asked Questions

What is the IUPAC name of 3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane (CID 16726053) is 3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane is COc1cc(-c2cc(CN3CC4CCC(C3)N4Cc3ccnc(-c4cc(OC)c(OC)c(OC)c4)c3)ccn2)cc(OC)c1OC.
What is the InChIKey of 3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is SZXUJNXXESUELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-41-31-15-25(16-32(42-2)35(31)45-5)29-13-23(9-11-37-29)19-39-21-27-7-8-28(22-39)40(27)20-24-10-12-38-30(14-24)26-17-33(43-3)36(46-6)34(18-26)44-4/h9-18,27-28H,7-8,19-22H2,1-6H3.
What are the key properties of 3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane?
3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 626.75 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 16726053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).