1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide

C44H52N12O3 — CID 163459790

IUPAC1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3ccc4c5ccccc5[nH]c4c3c(/N=N/c3ccc(NC4=NC(NCCCN(C)C)=NC(NCCCN(C)C)N4)cc3)c2O)c(C)c1
InChIInChI=1S/C44H52N12O3/c1-27-25-31(59-6)18-20-35(27)49-41(58)34-26-28-13-19-33-32-11-7-8-12-36(32)48-38(33)37(28)39(40(34)57)54-53-30-16-14-29(15-17-30)47-44-51-42(45-21-9-23-55(2)3)50-43(52-44)46-22-10-24-56(4)5/h7-8,11-20,25-26,42,45,48,57H,9-10,21-24H2,1-6H3,(H,49,58)(H3,46,47,50,51,52)/b54-53+
InChIKeyBNPDJWJGONRSCS-DBFBYELTSA-N
MW796.98 g/mol
LogP7.26
Rot. Bonds15

About 1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide

1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 163459790) has the molecular formula C44H52N12O3 and a molecular weight of 796.98 g/mol. Its IUPAC name is 1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
PubChem CID163459790
Molecular FormulaC44H52N12O3
Molecular Weight796.98 g/mol
Exact Mass796.43
IUPAC Name1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3ccc4c5ccccc5[nH]c4c3c(/N=N/c3ccc(NC4=NC(NCCCN(C)C)=NC(NCCCN(C)C)N4)cc3)c2O)c(C)c1
InChIInChI=1S/C44H52N12O3/c1-27-25-31(59-6)18-20-35(27)49-41(58)34-26-28-13-19-33-32-11-7-8-12-36(32)48-38(33)37(28)39(40(34)57)54-53-30-16-14-29(15-17-30)47-44-51-42(45-21-9-23-55(2)3)50-43(52-44)46-22-10-24-56(4)5/h7-8,11-20,25-26,42,45,48,57H,9-10,21-24H2,1-6H3,(H,49,58)(H3,46,47,50,51,52)/b54-53+
InChIKeyBNPDJWJGONRSCS-DBFBYELTSA-N
XLogP7.26
TPSA178.39 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500796.98
LogP ≤ 57.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide with MolForge

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Related Compounds

2-hydroxy-N-(4-methoxy-2-methylphenyl)-1-(naphthalen-1-yldiazenyl)-11H-benzo[a]carbazole-3-carboxamide
CID 148944384
1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-2-hydroxy-N-(2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
CID 136620032
2-hydroxy-1-[[4-[(1E,3E,5E,7E)-8-[4-[[2-hydroxy-3-(phenylcarbamoyl)-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]octa-1,3,5,7-tetraenyl]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide
CID 139655308
3-[2,6-dihydroxy-3-(2-oxoindol-3-yl)furo[2,3-f][1]benzofuran-7-yl]indol-2-one;(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene;2-hydroxy-N-(4-methoxy-2-methylphenyl)-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide
CID 158767510
ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide
CID 136658590
ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol
CID 136618865
5-(4-chloroanilino)-4-[[9-[[8-chloro-3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-7-oxobenzo[a]phenalen-3-yl]diazenyl]-3-hydroxy-6-methyl-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 20718159
N-(2-ethylphenyl)-1,2-dimethyl-11H-benzo[a]carbazole-3-carboxamide
CID 20656390
N-(2,4-dimethylphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 3798515
1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide
CID 137495995
4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one
CID 136600891
2-(2-hydroxy-11H-benzo[a]carbazol-3-yl)-N-(4-methoxyphenyl)acetamide
CID 139771930

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?
The IUPAC name of 1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide (CID 163459790) is 1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide.
What is the SMILES notation for 1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?
The canonical SMILES for 1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide is COc1ccc(NC(=O)c2cc3ccc4c5ccccc5[nH]c4c3c(/N=N/c3ccc(NC4=NC(NCCCN(C)C)=NC(NCCCN(C)C)N4)cc3)c2O)c(C)c1.
What is the InChIKey of 1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?
The InChIKey is BNPDJWJGONRSCS-DBFBYELTSA-N. The full InChI is InChI=1S/C44H52N12O3/c1-27-25-31(59-6)18-20-35(27)49-41(58)34-26-28-13-19-33-32-11-7-8-12-36(32)48-38(33)37(28)39(40(34)57)54-53-30-16-14-29(15-17-30)47-44-51-42(45-21-9-23-55(2)3)50-43(52-44)46-22-10-24-56(4)5/h7-8,11-20,25-26,42,45,48,57H,9-10,21-24H2,1-6H3,(H,49,58)(H3,46,47,50,51,52)/b54-53+.
What are the key properties of 1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?
1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 796.98 g/mol, XLogP of 7.26, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2,4-bis[3-(dimethylamino)propylamino]-1,2-dihydro-1,3,5-triazin-6-yl]amino]phenyl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 163459790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).