2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

C29H25Br2N5O — CID 23994680

IUPAC2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESO=C(Nc1ccccc1)c1c(-c2ccc(Br)cc2)c2c3n(c(CNc4ccc(Br)cc4)nn13)CCCC2
InChIInChI=1S/C29H25Br2N5O/c30-20-11-9-19(10-12-20)26-24-8-4-5-17-35-25(18-32-22-15-13-21(31)14-16-22)34-36(29(24)35)27(26)28(37)33-23-6-2-1-3-7-23/h1-3,6-7,9-16,32H,4-5,8,17-18H2,(H,33,37)
InChIKeyXIQCQYRQOMRDGE-UHFFFAOYSA-N
MW619.36 g/mol
LogP7.53
Rot. Bonds6

About 2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 23994680) has the molecular formula C29H25Br2N5O and a molecular weight of 619.36 g/mol. Its IUPAC name is 2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

Compound Name2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID23994680
Molecular FormulaC29H25Br2N5O
Molecular Weight619.36 g/mol
Exact Mass617.04
IUPAC Name2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESO=C(Nc1ccccc1)c1c(-c2ccc(Br)cc2)c2c3n(c(CNc4ccc(Br)cc4)nn13)CCCC2
InChIInChI=1S/C29H25Br2N5O/c30-20-11-9-19(10-12-20)26-24-8-4-5-17-35-25(18-32-22-15-13-21(31)14-16-22)34-36(29(24)35)27(26)28(37)33-23-6-2-1-3-7-23/h1-3,6-7,9-16,32H,4-5,8,17-18H2,(H,33,37)
InChIKeyXIQCQYRQOMRDGE-UHFFFAOYSA-N
XLogP7.53
TPSA63.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.36
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide with MolForge

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Related Compounds

2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 44789664
6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 45129289
6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3758094
2-[(4-fluoroanilino)methyl]-6-phenyl-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 4111359
N-cyclohexyl-2-[(4-fluoroanilino)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2330328
N-benzyl-2-[(4-chloroanilino)methyl]-6-(3,4-dichlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 45129540
2-[(4-chloroanilino)methyl]-6-(4-fluorophenyl)-N-prop-2-enyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 171114818
6-(4-chlorophenyl)-N-cyclohexyl-2-[(4-methylanilino)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2375876
6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-2-[(4-fluoroanilino)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 16761418
N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide
CID 2324716
ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3680126
2-(4-methoxyphenyl)-N,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3780281

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The IUPAC name of 2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 23994680) is 2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.
What is the SMILES notation for 2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The canonical SMILES for 2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is O=C(Nc1ccccc1)c1c(-c2ccc(Br)cc2)c2c3n(c(CNc4ccc(Br)cc4)nn13)CCCC2.
What is the InChIKey of 2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The InChIKey is XIQCQYRQOMRDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Br2N5O/c30-20-11-9-19(10-12-20)26-24-8-4-5-17-35-25(18-32-22-15-13-21(31)14-16-22)34-36(29(24)35)27(26)28(37)33-23-6-2-1-3-7-23/h1-3,6-7,9-16,32H,4-5,8,17-18H2,(H,33,37).
What are the key properties of 2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 619.36 g/mol, XLogP of 7.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 23994680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).