2-(4-methylphenyl)-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

C30H34N4 — CID 10049451

IUPAC2-(4-methylphenyl)-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
SMILESCc1ccc(-c2c(CCN3CCN(c4cc(C)ccn4)CC3)c3cccc4c3n2CCC4)cc1
InChIInChI=1S/C30H34N4/c1-22-8-10-25(11-9-22)30-27(26-7-3-5-24-6-4-15-34(30)29(24)26)13-16-32-17-19-33(20-18-32)28-21-23(2)12-14-31-28/h3,5,7-12,14,21H,4,6,13,15-20H2,1-2H3
InChIKeyLCXZLHAYRLPDHD-UHFFFAOYSA-N
MW450.63 g/mol
LogP5.63
Rot. Bonds5

About 2-(4-methylphenyl)-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

2-(4-methylphenyl)-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 10049451) has the molecular formula C30H34N4 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-(4-methylphenyl)-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 Name2-(4-methylphenyl)-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 CID10049451
Molecular FormulaC30H34N4
Molecular Weight450.63 g/mol
Exact Mass450.28
IUPAC Name2-(4-methylphenyl)-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
SMILESCc1ccc(-c2c(CCN3CCN(c4cc(C)ccn4)CC3)c3cccc4c3n2CCC4)cc1
InChIInChI=1S/C30H34N4/c1-22-8-10-25(11-9-22)30-27(26-7-3-5-24-6-4-15-34(30)29(24)26)13-16-32-17-19-33(20-18-32)28-21-23(2)12-14-31-28/h3,5,7-12,14,21H,4,6,13,15-20H2,1-2H3
InChIKeyLCXZLHAYRLPDHD-UHFFFAOYSA-N
XLogP5.63
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-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 2-(4-methylphenyl)-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 10049451) is 2-(4-methylphenyl)-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 2-(4-methylphenyl)-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 2-(4-methylphenyl)-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 Cc1ccc(-c2c(CCN3CCN(c4cc(C)ccn4)CC3)c3cccc4c3n2CCC4)cc1.
What is the InChIKey of 2-(4-methylphenyl)-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 LCXZLHAYRLPDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4/c1-22-8-10-25(11-9-22)30-27(26-7-3-5-24-6-4-15-34(30)29(24)26)13-16-32-17-19-33(20-18-32)28-21-23(2)12-14-31-28/h3,5,7-12,14,21H,4,6,13,15-20H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-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?
2-(4-methylphenyl)-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 450.63 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-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 10049451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).