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

C29H26BrN5O — CID 44789664

IUPAC2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESO=C(Nc1ccccc1)c1c(-c2ccccc2)c2c3n(c(CNc4ccc(Br)cc4)nn13)CCCC2
InChIInChI=1S/C29H26BrN5O/c30-21-14-16-22(17-15-21)31-19-25-33-35-27(28(36)32-23-11-5-2-6-12-23)26(20-9-3-1-4-10-20)24-13-7-8-18-34(25)29(24)35/h1-6,9-12,14-17,31H,7-8,13,18-19H2,(H,32,36)
InChIKeyKQPSUYDIDMYDQQ-UHFFFAOYSA-N
MW540.47 g/mol
LogP6.77
Rot. Bonds6

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

2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 44789664) has the molecular formula C29H26BrN5O and a molecular weight of 540.47 g/mol. Its IUPAC name is 2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

Compound Name2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID44789664
Molecular FormulaC29H26BrN5O
Molecular Weight540.47 g/mol
Exact Mass539.13
IUPAC Name2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESO=C(Nc1ccccc1)c1c(-c2ccccc2)c2c3n(c(CNc4ccc(Br)cc4)nn13)CCCC2
InChIInChI=1S/C29H26BrN5O/c30-21-14-16-22(17-15-21)31-19-25-33-35-27(28(36)32-23-11-5-2-6-12-23)26(20-9-3-1-4-10-20)24-13-7-8-18-34(25)29(24)35/h1-6,9-12,14-17,31H,7-8,13,18-19H2,(H,32,36)
InChIKeyKQPSUYDIDMYDQQ-UHFFFAOYSA-N
XLogP6.77
TPSA63.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-bromoanilino)methyl]-N,6-diphenyl-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]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 23994680
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
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
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
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
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
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
2-(4-methoxyphenyl)-N,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3780281
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-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3956711

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromoanilino)methyl]-N,6-diphenyl-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]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 44789664) is 2-[(4-bromoanilino)methyl]-N,6-diphenyl-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]-N,6-diphenyl-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]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is O=C(Nc1ccccc1)c1c(-c2ccccc2)c2c3n(c(CNc4ccc(Br)cc4)nn13)CCCC2.
What is the InChIKey of 2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The InChIKey is KQPSUYDIDMYDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN5O/c30-21-14-16-22(17-15-21)31-19-25-33-35-27(28(36)32-23-11-5-2-6-12-23)26(20-9-3-1-4-10-20)24-13-7-8-18-34(25)29(24)35/h1-6,9-12,14-17,31H,7-8,13,18-19H2,(H,32,36).
What are the key properties of 2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 540.47 g/mol, XLogP of 6.77, 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]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 44789664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).