9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

C24H27N7 — CID 67544471

IUPAC9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
SMILESc1ccc(CN2CCC3NNc4nc(N5CCN(c6ccccc6)CC5)nc2c43)cc1
InChIInChI=1S/C24H27N7/c1-3-7-18(8-4-1)17-31-12-11-20-21-22(28-27-20)25-24(26-23(21)31)30-15-13-29(14-16-30)19-9-5-2-6-10-19/h1-10,20,27H,11-17H2,(H,25,26,28)
InChIKeyWALKMEIAPHKUJG-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.18
Rot. Bonds4

About 9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (PubChem CID 67544471) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is 9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.

Molecular Properties

Compound Name9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
PubChem CID67544471
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC Name9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
SMILESc1ccc(CN2CCC3NNc4nc(N5CCN(c6ccccc6)CC5)nc2c43)cc1
InChIInChI=1S/C24H27N7/c1-3-7-18(8-4-1)17-31-12-11-20-21-22(28-27-20)25-24(26-23(21)31)30-15-13-29(14-16-30)19-9-5-2-6-10-19/h1-10,20,27H,11-17H2,(H,25,26,28)
InChIKeyWALKMEIAPHKUJG-UHFFFAOYSA-N
XLogP3.18
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene with MolForge

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Related Compounds

9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544314
2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol
CID 67542890
1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol
CID 67544765
9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67544402
9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67544403
N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67544800
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
2,4-dichloro-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine
CID 62859583
3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
CID 66718764
9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544169
2-(4-benzylpiperazin-1-yl)-4,6-dichloro-1,3,5-triazine
CID 60726999
2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
CID 68572538

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The IUPAC name of 9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (CID 67544471) is 9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.
What is the SMILES notation for 9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The canonical SMILES for 9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is c1ccc(CN2CCC3NNc4nc(N5CCN(c6ccccc6)CC5)nc2c43)cc1.
What is the InChIKey of 9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The InChIKey is WALKMEIAPHKUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7/c1-3-7-18(8-4-1)17-31-12-11-20-21-22(28-27-20)25-24(26-23(21)31)30-15-13-29(14-16-30)19-9-5-2-6-10-19/h1-10,20,27H,11-17H2,(H,25,26,28).
What are the key properties of 9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene has a molecular weight of 413.53 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is sourced from PubChem (CID 67544471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).