3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine

C36H34N6O — CID 59506561

IUPAC3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCCc5ccc(-c6ccccc6)cc5)nc2c34)cc1
InChIInChI=1S/C36H34N6O/c1-43-31-18-14-28(15-19-31)24-41-23-21-32-33-34(41)38-36(39-35(33)42(40-32)25-27-8-4-2-5-9-27)37-22-20-26-12-16-30(17-13-26)29-10-6-3-7-11-29/h2-19H,20-25H2,1H3,(H,37,38,39)
InChIKeySDOLYMBAYVPUIC-UHFFFAOYSA-N
MW566.71 g/mol
LogP6.77
Rot. Bonds10

About 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine

3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine (PubChem CID 59506561) has the molecular formula C36H34N6O and a molecular weight of 566.71 g/mol. Its IUPAC name is 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine.

Molecular Properties

Compound Name3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
PubChem CID59506561
Molecular FormulaC36H34N6O
Molecular Weight566.71 g/mol
Exact Mass566.28
IUPAC Name3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCCc5ccc(-c6ccccc6)cc5)nc2c34)cc1
InChIInChI=1S/C36H34N6O/c1-43-31-18-14-28(15-19-31)24-41-23-21-32-33-34(41)38-36(39-35(33)42(40-32)25-27-8-4-2-5-9-27)37-22-20-26-12-16-30(17-13-26)29-10-6-3-7-11-29/h2-19H,20-25H2,1H3,(H,37,38,39)
InChIKeySDOLYMBAYVPUIC-UHFFFAOYSA-N
XLogP6.77
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
The IUPAC name of 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine (CID 59506561) is 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine.
What is the SMILES notation for 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
The canonical SMILES for 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine is COc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCCc5ccc(-c6ccccc6)cc5)nc2c34)cc1.
What is the InChIKey of 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
The InChIKey is SDOLYMBAYVPUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O/c1-43-31-18-14-28(15-19-31)24-41-23-21-32-33-34(41)38-36(39-35(33)42(40-32)25-27-8-4-2-5-9-27)37-22-20-26-12-16-30(17-13-26)29-10-6-3-7-11-29/h2-19H,20-25H2,1H3,(H,37,38,39).
What are the key properties of 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine has a molecular weight of 566.71 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(4-phenylphenyl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine is sourced from PubChem (CID 59506561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).