2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C30H34N4 — CID 10253255

IUPAC2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cccc35)CCC4c3ccccc3)CC2)c1
InChIInChI=1S/C30H34N4/c1-22-13-15-31-29(21-22)33-19-17-32(18-20-33)16-14-26-23(2)34-28(24-7-4-3-5-8-24)12-11-25-9-6-10-27(26)30(25)34/h3-10,13,15,21,28H,11-12,14,16-20H2,1-2H3
InChIKeyYESFCFFJOUJQQT-UHFFFAOYSA-N
MW450.63 g/mol
LogP5.55
Rot. Bonds5

About 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10253255) has the molecular formula C30H34N4 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10253255
Molecular FormulaC30H34N4
Molecular Weight450.63 g/mol
Exact Mass450.28
IUPAC Name2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cccc35)CCC4c3ccccc3)CC2)c1
InChIInChI=1S/C30H34N4/c1-22-13-15-31-29(21-22)33-19-17-32(18-20-33)16-14-26-23(2)34-28(24-7-4-3-5-8-24)12-11-25-9-6-10-27(26)30(25)34/h3-10,13,15,21,28H,11-12,14,16-20H2,1-2H3
InChIKeyYESFCFFJOUJQQT-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10253255) is 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cccc35)CCC4c3ccccc3)CC2)c1.
What is the InChIKey of 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is YESFCFFJOUJQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4/c1-22-13-15-31-29(21-22)33-19-17-32(18-20-33)16-14-26-23(2)34-28(24-7-4-3-5-8-24)12-11-25-9-6-10-27(26)30(25)34/h3-10,13,15,21,28H,11-12,14,16-20H2,1-2H3.
What are the key properties of 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-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 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-11-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10253255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).