6-methoxy-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

C25H32N4O — CID 10386517

IUPAC6-methoxy-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
SMILESCOc1cc2c3c(c1)c(CCN1CCN(c4cc(C)ccn4)CC1)c(C)n3CCC2
InChIInChI=1S/C25H32N4O/c1-18-6-8-26-24(15-18)28-13-11-27(12-14-28)10-7-22-19(2)29-9-4-5-20-16-21(30-3)17-23(22)25(20)29/h6,8,15-17H,4-5,7,9-14H2,1-3H3
InChIKeyRZWHCPZOIOIFFQ-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.97
Rot. Bonds5

About 6-methoxy-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

6-methoxy-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 10386517) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 6-methoxy-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 Name6-methoxy-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 CID10386517
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name6-methoxy-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
SMILESCOc1cc2c3c(c1)c(CCN1CCN(c4cc(C)ccn4)CC1)c(C)n3CCC2
InChIInChI=1S/C25H32N4O/c1-18-6-8-26-24(15-18)28-13-11-27(12-14-28)10-7-22-19(2)29-9-4-5-20-16-21(30-3)17-23(22)25(20)29/h6,8,15-17H,4-5,7,9-14H2,1-3H3
InChIKeyRZWHCPZOIOIFFQ-UHFFFAOYSA-N
XLogP3.97
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-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 6-methoxy-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 10386517) is 6-methoxy-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 6-methoxy-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 6-methoxy-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 COc1cc2c3c(c1)c(CCN1CCN(c4cc(C)ccn4)CC1)c(C)n3CCC2.
What is the InChIKey of 6-methoxy-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 RZWHCPZOIOIFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-18-6-8-26-24(15-18)28-13-11-27(12-14-28)10-7-22-19(2)29-9-4-5-20-16-21(30-3)17-23(22)25(20)29/h6,8,15-17H,4-5,7,9-14H2,1-3H3.
What are the key properties of 6-methoxy-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?
6-methoxy-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 404.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-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 10386517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).