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

C29H32N4 — CID 10410776

IUPAC3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCc3c(-c4ccccc4)n4c5c(cccc35)CCC4)CC2)c1
InChIInChI=1S/C29H32N4/c1-22-12-14-30-27(21-22)32-19-17-31(18-20-32)16-13-26-25-11-5-9-24-10-6-15-33(28(24)25)29(26)23-7-3-2-4-8-23/h2-5,7-9,11-12,14,21H,6,10,13,15-20H2,1H3
InChIKeyIIRNIZBILWYFCZ-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.32
Rot. Bonds5

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

3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10410776) has the molecular formula C29H32N4 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10410776
Molecular FormulaC29H32N4
Molecular Weight436.60 g/mol
Exact Mass436.26
IUPAC Name3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCc3c(-c4ccccc4)n4c5c(cccc35)CCC4)CC2)c1
InChIInChI=1S/C29H32N4/c1-22-12-14-30-27(21-22)32-19-17-31(18-20-32)16-13-26-25-11-5-9-24-10-6-15-33(28(24)25)29(26)23-7-3-2-4-8-23/h2-5,7-9,11-12,14,21H,6,10,13,15-20H2,1H3
InChIKeyIIRNIZBILWYFCZ-UHFFFAOYSA-N
XLogP5.32
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10410776) is 3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1ccnc(N2CCN(CCc3c(-c4ccccc4)n4c5c(cccc35)CCC4)CC2)c1.
What is the InChIKey of 3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is IIRNIZBILWYFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4/c1-22-12-14-30-27(21-22)32-19-17-31(18-20-32)16-13-26-25-11-5-9-24-10-6-15-33(28(24)25)29(26)23-7-3-2-4-8-23/h2-5,7-9,11-12,14,21H,6,10,13,15-20H2,1H3.
What are the key properties of 3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 436.60 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-2-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10410776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).