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

C25H32N4 — CID 10430377

IUPAC2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCCc3c(C)n4c5c(cccc35)CCC4)CC2)c1
InChIInChI=1S/C25H32N4/c1-19-10-11-26-24(18-19)28-16-14-27(15-17-28)12-5-9-22-20(2)29-13-4-7-21-6-3-8-23(22)25(21)29/h3,6,8,10-11,18H,4-5,7,9,12-17H2,1-2H3
InChIKeyMUNMBNYJRZFZFJ-UHFFFAOYSA-N
MW388.56 g/mol
LogP4.35
Rot. Bonds5

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

2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10430377) has the molecular formula C25H32N4 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10430377
Molecular FormulaC25H32N4
Molecular Weight388.56 g/mol
Exact Mass388.26
IUPAC Name2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCCc3c(C)n4c5c(cccc35)CCC4)CC2)c1
InChIInChI=1S/C25H32N4/c1-19-10-11-26-24(18-19)28-16-14-27(15-17-28)12-5-9-22-20(2)29-13-4-7-21-6-3-8-23(22)25(21)29/h3,6,8,10-11,18H,4-5,7,9,12-17H2,1-2H3
InChIKeyMUNMBNYJRZFZFJ-UHFFFAOYSA-N
XLogP4.35
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10430377) is 2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1ccnc(N2CCN(CCCc3c(C)n4c5c(cccc35)CCC4)CC2)c1.
What is the InChIKey of 2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is MUNMBNYJRZFZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4/c1-19-10-11-26-24(18-19)28-16-14-27(15-17-28)12-5-9-22-20(2)29-13-4-7-21-6-3-8-23(22)25(21)29/h3,6,8,10-11,18H,4-5,7,9,12-17H2,1-2H3.
What are the key properties of 2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 388.56 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10430377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).