3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene

C30H31N9O — CID 67543276

IUPAC3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(N5CCN(c6cnccn6)CC5)nc2c34)cc1
InChIInChI=1S/C30H31N9O/c1-40-24-9-7-23(8-10-24)20-38-14-11-25-27-28(38)33-30(34-29(27)39(35-25)21-22-5-3-2-4-6-22)37-17-15-36(16-18-37)26-19-31-12-13-32-26/h2-10,12-13,19H,11,14-18,20-21H2,1H3
InChIKeyPVTKNZNLTBMBFQ-UHFFFAOYSA-N
MW533.64 g/mol
LogP3.56
Rot. Bonds7

About 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene

3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene (PubChem CID 67543276) has the molecular formula C30H31N9O and a molecular weight of 533.64 g/mol. Its IUPAC name is 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene.

Molecular Properties

Compound Name3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
PubChem CID67543276
Molecular FormulaC30H31N9O
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC Name3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(N5CCN(c6cnccn6)CC5)nc2c34)cc1
InChIInChI=1S/C30H31N9O/c1-40-24-9-7-23(8-10-24)20-38-14-11-25-27-28(38)33-30(34-29(27)39(35-25)21-22-5-3-2-4-6-22)37-17-15-36(16-18-37)26-19-31-12-13-32-26/h2-10,12-13,19H,11,14-18,20-21H2,1H3
InChIKeyPVTKNZNLTBMBFQ-UHFFFAOYSA-N
XLogP3.56
TPSA88.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
The IUPAC name of 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene (CID 67543276) is 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene.
What is the SMILES notation for 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
The canonical SMILES for 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene is COc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(N5CCN(c6cnccn6)CC5)nc2c34)cc1.
What is the InChIKey of 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
The InChIKey is PVTKNZNLTBMBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O/c1-40-24-9-7-23(8-10-24)20-38-14-11-25-27-28(38)33-30(34-29(27)39(35-25)21-22-5-3-2-4-6-22)37-17-15-36(16-18-37)26-19-31-12-13-32-26/h2-10,12-13,19H,11,14-18,20-21H2,1H3.
What are the key properties of 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene has a molecular weight of 533.64 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene is sourced from PubChem (CID 67543276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).