2-benzyl-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 10478944

IUPAC2-benzyl-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
SMILESCc1ccnc(N2CCN(CCc3c(Cc4ccccc4)n4c5c(cccc35)CCC4)CC2)c1
InChIInChI=1S/C30H34N4/c1-23-12-14-31-29(21-23)33-19-17-32(18-20-33)16-13-26-27-11-5-9-25-10-6-15-34(30(25)27)28(26)22-24-7-3-2-4-8-24/h2-5,7-9,11-12,14,21H,6,10,13,15-20,22H2,1H3
InChIKeyCDYJDYXEQYKXMZ-UHFFFAOYSA-N
MW450.63 g/mol
LogP5.25
Rot. Bonds6

About 2-benzyl-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-benzyl-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 10478944) has the molecular formula C30H34N4 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-benzyl-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-benzyl-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 CID10478944
Molecular FormulaC30H34N4
Molecular Weight450.63 g/mol
Exact Mass450.28
IUPAC Name2-benzyl-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
SMILESCc1ccnc(N2CCN(CCc3c(Cc4ccccc4)n4c5c(cccc35)CCC4)CC2)c1
InChIInChI=1S/C30H34N4/c1-23-12-14-31-29(21-23)33-19-17-32(18-20-33)16-13-26-27-11-5-9-25-10-6-15-34(30(25)27)28(26)22-24-7-3-2-4-8-24/h2-5,7-9,11-12,14,21H,6,10,13,15-20,22H2,1H3
InChIKeyCDYJDYXEQYKXMZ-UHFFFAOYSA-N
XLogP5.25
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.25
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-benzyl-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-benzyl-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 10478944) is 2-benzyl-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-benzyl-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-benzyl-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 Cc1ccnc(N2CCN(CCc3c(Cc4ccccc4)n4c5c(cccc35)CCC4)CC2)c1.
What is the InChIKey of 2-benzyl-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 CDYJDYXEQYKXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4/c1-23-12-14-31-29(21-23)33-19-17-32(18-20-33)16-13-26-27-11-5-9-25-10-6-15-34(30(25)27)28(26)22-24-7-3-2-4-8-24/h2-5,7-9,11-12,14,21H,6,10,13,15-20,22H2,1H3.
What are the key properties of 2-benzyl-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-benzyl-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 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-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 10478944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).