8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C30H25N5O3 — CID 66719799

IUPAC8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCOc1ccc(Cn2ncc3c4c(c(-c5cccc(N)c5)nc32)C(=O)N(CCc2ccccc2)C4=O)cc1
InChIInChI=1S/C30H25N5O3/c1-38-23-12-10-20(11-13-23)18-35-28-24(17-32-35)25-26(27(33-28)21-8-5-9-22(31)16-21)30(37)34(29(25)36)15-14-19-6-3-2-4-7-19/h2-13,16-17H,14-15,18,31H2,1H3
InChIKeyQWZSUFYWQFGVMY-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.58
Rot. Bonds7

About 8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 66719799) has the molecular formula C30H25N5O3 and a molecular weight of 503.56 g/mol. Its IUPAC name is 8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID66719799
Molecular FormulaC30H25N5O3
Molecular Weight503.56 g/mol
Exact Mass503.20
IUPAC Name8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCOc1ccc(Cn2ncc3c4c(c(-c5cccc(N)c5)nc32)C(=O)N(CCc2ccccc2)C4=O)cc1
InChIInChI=1S/C30H25N5O3/c1-38-23-12-10-20(11-13-23)18-35-28-24(17-32-35)25-26(27(33-28)21-8-5-9-22(31)16-21)30(37)34(29(25)36)15-14-19-6-3-2-4-7-19/h2-13,16-17H,14-15,18,31H2,1H3
InChIKeyQWZSUFYWQFGVMY-UHFFFAOYSA-N
XLogP4.58
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 66719799) is 8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is COc1ccc(Cn2ncc3c4c(c(-c5cccc(N)c5)nc32)C(=O)N(CCc2ccccc2)C4=O)cc1.
What is the InChIKey of 8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is QWZSUFYWQFGVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3/c1-38-23-12-10-20(11-13-23)18-35-28-24(17-32-35)25-26(27(33-28)21-8-5-9-22(31)16-21)30(37)34(29(25)36)15-14-19-6-3-2-4-7-19/h2-13,16-17H,14-15,18,31H2,1H3.
What are the key properties of 8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 503.56 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 66719799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).