3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

C31H32N8O — CID 59506416

IUPAC3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4cc(N5CCN(c6cnccn6)CC5)nc2c34)cc1
InChIInChI=1S/C31H32N8O/c1-40-25-9-7-24(8-10-25)21-38-14-11-26-30-27(39(35-26)22-23-5-3-2-4-6-23)19-28(34-31(30)38)36-15-17-37(18-16-36)29-20-32-12-13-33-29/h2-10,12-13,19-20H,11,14-18,21-22H2,1H3
InChIKeyCRBLWFSTKAWZKM-UHFFFAOYSA-N
MW532.65 g/mol
LogP4.17
Rot. Bonds7

About 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (PubChem CID 59506416) has the molecular formula C31H32N8O and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.

Molecular Properties

Compound Name3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
PubChem CID59506416
Molecular FormulaC31H32N8O
Molecular Weight532.65 g/mol
Exact Mass532.27
IUPAC Name3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4cc(N5CCN(c6cnccn6)CC5)nc2c34)cc1
InChIInChI=1S/C31H32N8O/c1-40-25-9-7-24(8-10-25)21-38-14-11-26-30-27(39(35-26)22-23-5-3-2-4-6-23)19-28(34-31(30)38)36-15-17-37(18-16-36)29-20-32-12-13-33-29/h2-10,12-13,19-20H,11,14-18,21-22H2,1H3
InChIKeyCRBLWFSTKAWZKM-UHFFFAOYSA-N
XLogP4.17
TPSA75.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The IUPAC name of 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (CID 59506416) is 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.
What is the SMILES notation for 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The canonical SMILES for 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is COc1ccc(CN2CCc3nn(Cc4ccccc4)c4cc(N5CCN(c6cnccn6)CC5)nc2c34)cc1.
What is the InChIKey of 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The InChIKey is CRBLWFSTKAWZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O/c1-40-25-9-7-24(8-10-25)21-38-14-11-26-30-27(39(35-26)22-23-5-3-2-4-6-23)19-28(34-31(30)38)36-15-17-37(18-16-36)29-20-32-12-13-33-29/h2-10,12-13,19-20H,11,14-18,21-22H2,1H3.
What are the key properties of 3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
3-benzyl-9-[(4-methoxyphenyl)methyl]-6-(4-pyrazin-2-ylpiperazin-1-yl)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene has a molecular weight of 532.65 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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)-2,3,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is sourced from PubChem (CID 59506416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).