9-[(4-methoxyphenyl)methyl]-3-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

C24H27N9O — CID 59506516

IUPAC9-[(4-methoxyphenyl)methyl]-3-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(C)c4nc(N5CCN(c6cnccn6)CC5)nc2c34)cc1
InChIInChI=1S/C24H27N9O/c1-30-22-21-19(29-30)7-10-33(16-17-3-5-18(34-2)6-4-17)23(21)28-24(27-22)32-13-11-31(12-14-32)20-15-25-8-9-26-20/h3-6,8-9,15H,7,10-14,16H2,1-2H3
InChIKeyCVKMPFLEVFICCN-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.05
Rot. Bonds5

About 9-[(4-methoxyphenyl)methyl]-3-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

9-[(4-methoxyphenyl)methyl]-3-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 59506516) has the molecular formula C24H27N9O and a molecular weight of 457.54 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-3-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 Name9-[(4-methoxyphenyl)methyl]-3-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 CID59506516
Molecular FormulaC24H27N9O
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name9-[(4-methoxyphenyl)methyl]-3-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(C)c4nc(N5CCN(c6cnccn6)CC5)nc2c34)cc1
InChIInChI=1S/C24H27N9O/c1-30-22-21-19(29-30)7-10-33(16-17-3-5-18(34-2)6-4-17)23(21)28-24(27-22)32-13-11-31(12-14-32)20-15-25-8-9-26-20/h3-6,8-9,15H,7,10-14,16H2,1-2H3
InChIKeyCVKMPFLEVFICCN-UHFFFAOYSA-N
XLogP2.05
TPSA88.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methyl]-3-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 9-[(4-methoxyphenyl)methyl]-3-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 59506516) is 9-[(4-methoxyphenyl)methyl]-3-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 9-[(4-methoxyphenyl)methyl]-3-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 9-[(4-methoxyphenyl)methyl]-3-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(C)c4nc(N5CCN(c6cnccn6)CC5)nc2c34)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-3-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 CVKMPFLEVFICCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O/c1-30-22-21-19(29-30)7-10-33(16-17-3-5-18(34-2)6-4-17)23(21)28-24(27-22)32-13-11-31(12-14-32)20-15-25-8-9-26-20/h3-6,8-9,15H,7,10-14,16H2,1-2H3.
What are the key properties of 9-[(4-methoxyphenyl)methyl]-3-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?
9-[(4-methoxyphenyl)methyl]-3-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 457.54 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl]-3-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 59506516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).