11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C28H38N4 — CID 10071365

IUPAC11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCCCCC1CCc2cccc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c23
InChIInChI=1S/C28H38N4/c1-4-5-8-24-11-10-23-7-6-9-26-25(22(3)32(24)28(23)26)13-15-30-16-18-31(19-17-30)27-20-21(2)12-14-29-27/h6-7,9,12,14,20,24H,4-5,8,10-11,13,15-19H2,1-3H3
InChIKeyFGEJWVXINYCXIR-UHFFFAOYSA-N
MW430.64 g/mol
LogP5.70
Rot. Bonds7

About 11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10071365) has the molecular formula C28H38N4 and a molecular weight of 430.64 g/mol. Its IUPAC name is 11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10071365
Molecular FormulaC28H38N4
Molecular Weight430.64 g/mol
Exact Mass430.31
IUPAC Name11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCCCCC1CCc2cccc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c23
InChIInChI=1S/C28H38N4/c1-4-5-8-24-11-10-23-7-6-9-26-25(22(3)32(24)28(23)26)13-15-30-16-18-31(19-17-30)27-20-21(2)12-14-29-27/h6-7,9,12,14,20,24H,4-5,8,10-11,13,15-19H2,1-3H3
InChIKeyFGEJWVXINYCXIR-UHFFFAOYSA-N
XLogP5.70
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

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Related Compounds

Florquinitau
CID 118577045
Panulisib
CID 56947515
Bag-956
CID 24882589
Decussine
CID 156336
Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
N2-methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo(2,3-d)pyrimidine-2,4-diamine
CID 133082038
2-Methyl-3-{[4-(Pyridin-2-Yl)piperazin-1-Yl]methyl}-1h-Indole
CID 2813100
6-(4-Methyl-piperazin-1-yl)-phenanthridine
CID 9993659
5-Fluoro-2-((4-(2-pyridinyl)-1-piperazinyl)methyl)-1H-indole
CID 9796720
3-[cis-3-(4-Methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 16214946
2-Methyl-N~1~-[3-(Pyridin-4-Yl)-2,6-Naphthyridin-1-Yl]propane-1,2-Diamine
CID 24996161
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364

Frequently Asked Questions

What is the IUPAC name of 11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10071365) is 11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is CCCCC1CCc2cccc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c23.
What is the InChIKey of 11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is FGEJWVXINYCXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4/c1-4-5-8-24-11-10-23-7-6-9-26-25(22(3)32(24)28(23)26)13-15-30-16-18-31(19-17-30)27-20-21(2)12-14-29-27/h6-7,9,12,14,20,24H,4-5,8,10-11,13,15-19H2,1-3H3.
What are the key properties of 11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 430.64 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10071365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).