4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride

C24H24Cl2N4O3 — CID 57401057

IUPAC4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride
SMILESCOc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5Cl)[nH]c4cc3=O)C2)c1.Cl
InChIInChI=1S/C24H23ClN4O3.ClH/c1-32-17-7-4-6-16(12-17)14-27-10-5-11-28-21(15-27)23-19(13-22(28)30)26-29(24(23)31)20-9-3-2-8-18(20)25;/h2-4,6-9,12-13,26H,5,10-11,14-15H2,1H3;1H
InChIKeyOLYAETSYYDQEHW-UHFFFAOYSA-N
MW487.39 g/mol
LogP3.97
Rot. Bonds4

About 4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride

4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride (PubChem CID 57401057) has the molecular formula C24H24Cl2N4O3 and a molecular weight of 487.39 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride.

Molecular Properties

Compound Name4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride
PubChem CID57401057
Molecular FormulaC24H24Cl2N4O3
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Name4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride
SMILESCOc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5Cl)[nH]c4cc3=O)C2)c1.Cl
InChIInChI=1S/C24H23ClN4O3.ClH/c1-32-17-7-4-6-16(12-17)14-27-10-5-11-28-21(15-27)23-19(13-22(28)30)26-29(24(23)31)20-9-3-2-8-18(20)25;/h2-4,6-9,12-13,26H,5,10-11,14-15H2,1H3;1H
InChIKeyOLYAETSYYDQEHW-UHFFFAOYSA-N
XLogP3.97
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze 4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
The IUPAC name of 4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride (CID 57401057) is 4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride.
What is the SMILES notation for 4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
The canonical SMILES for 4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride is COc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5Cl)[nH]c4cc3=O)C2)c1.Cl.
What is the InChIKey of 4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
The InChIKey is OLYAETSYYDQEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3.ClH/c1-32-17-7-4-6-16(12-17)14-27-10-5-11-28-21(15-27)23-19(13-22(28)30)26-29(24(23)31)20-9-3-2-8-18(20)25;/h2-4,6-9,12-13,26H,5,10-11,14-15H2,1H3;1H.
What are the key properties of 4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride has a molecular weight of 487.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-13-[(3-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride is sourced from PubChem (CID 57401057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).