bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride

C44H44Cl2N14O4 — CID 158731702

IUPACbis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride
SMILESC[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccc(N)cc5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccc(N)cc5)c4)nc3n21.Cl.Cl
InChIInChI=1S/2C22H21N7O2.2ClH/c2*1-13-9-24-22(31)18-8-15-4-7-19(26-20(15)29(13)18)27-21(30)16-10-25-28(12-16)11-14-2-5-17(23)6-3-14;;/h2*2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,27,30);2*1H/t2*13-;;/m11../s1
InChIKeyLNDPQIYHTMKXNR-XYFSOQSWSA-N
MW903.84 g/mol
LogP5.68
Rot. Bonds8

About bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride

bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride (PubChem CID 158731702) has the molecular formula C44H44Cl2N14O4 and a molecular weight of 903.84 g/mol. Its IUPAC name is bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride.

Molecular Properties

Compound Namebis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride
PubChem CID158731702
Molecular FormulaC44H44Cl2N14O4
Molecular Weight903.84 g/mol
Exact Mass902.30
IUPAC Namebis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride
SMILESC[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccc(N)cc5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccc(N)cc5)c4)nc3n21.Cl.Cl
InChIInChI=1S/2C22H21N7O2.2ClH/c2*1-13-9-24-22(31)18-8-15-4-7-19(26-20(15)29(13)18)27-21(30)16-10-25-28(12-16)11-14-2-5-17(23)6-3-14;;/h2*2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,27,30);2*1H/t2*13-;;/m11../s1
InChIKeyLNDPQIYHTMKXNR-XYFSOQSWSA-N
XLogP5.68
TPSA239.72 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500903.84
LogP ≤ 55.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride with MolForge

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Related Compounds

1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide
CID 145352880
1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide
CID 130338876
N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 75982905
2-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-1-[(13R)-13-methyl-10-methylidene-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]ethanone
CID 165010325
(13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide
CID 130338866
N-(2-carbamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 130361739
(13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 172610746
(12S,13R)-N-(1-benzylpyrazol-4-yl)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 67238926
(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 130338870
(13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 167432876
1-[(3,4-dichlorophenyl)methyl]-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazole-4-carboxamide
CID 42597438
4-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 15604762

Frequently Asked Questions

What is the IUPAC name of bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride?
The IUPAC name of bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride (CID 158731702) is bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride.
What is the SMILES notation for bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride?
The canonical SMILES for bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride is C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccc(N)cc5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccc(N)cc5)c4)nc3n21.Cl.Cl.
What is the InChIKey of bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride?
The InChIKey is LNDPQIYHTMKXNR-XYFSOQSWSA-N. The full InChI is InChI=1S/2C22H21N7O2.2ClH/c2*1-13-9-24-22(31)18-8-15-4-7-19(26-20(15)29(13)18)27-21(30)16-10-25-28(12-16)11-14-2-5-17(23)6-3-14;;/h2*2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,27,30);2*1H/t2*13-;;/m11../s1.
What are the key properties of bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride?
bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride has a molecular weight of 903.84 g/mol, XLogP of 5.68, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride is sourced from PubChem (CID 158731702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).