(13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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

C44H42N14O4 — CID 156579587

About (13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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

(13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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 (PubChem CID 156579587) has the molecular formula C44H42N14O4 and a molecular weight of 830.91 g/mol. Its IUPAC name is (13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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.

Molecular Properties

• Compound Name: (13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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
• PubChem CID: 156579587
• Molecular Formula: C44H42N14O4
• Molecular Weight: 830.91 g/mol
• Exact Mass: 830.35
• IUPAC Name: (13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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
• SMILES: C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5cccc(N)c5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccccc5N)c4)nc3n21
• InChI: InChI=1S/2C22H21N7O2/c1-13-9-24-22(31)19-8-15-5-6-18(27-20(15)29(13)19)21(30)26-17-10-25-28(12-17)11-14-3-2-4-16(23)7-14;1-13-9-24-22(31)19-8-14-6-7-18(27-20(14)29(13)19)21(30)26-16-10-25-28(12-16)11-15-4-2-3-5-17(15)23/h2*2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,30)/t2*13-/m11/s1
• InChIKey: PQOZNAVBDTXWFF-DKAPBGRZSA-N
• XLogP: 4.84
• TPSA: 239.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.91
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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?

The IUPAC name of (13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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 156579587) is (13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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.

What is the SMILES notation for (13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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?

The canonical SMILES for (13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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 is C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5cccc(N)c5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccccc5N)c4)nc3n21.

What is the InChIKey of (13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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?

The InChIKey is PQOZNAVBDTXWFF-DKAPBGRZSA-N. The full InChI is InChI=1S/2C22H21N7O2/c1-13-9-24-22(31)19-8-15-5-6-18(27-20(15)29(13)19)21(30)26-17-10-25-28(12-17)11-14-3-2-4-16(23)7-14;1-13-9-24-22(31)19-8-14-6-7-18(27-20(14)29(13)19)21(30)26-16-10-25-28(12-16)11-15-4-2-3-5-17(15)23/h2*2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,30)/t2*13-/m11/s1.

What are the key properties of (13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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?

(13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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 has a molecular weight of 830.91 g/mol, XLogP of 4.84, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-N-[1-[(2-aminophenyl)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;(13R)-N-[1-[(3-aminophenyl)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 is sourced from PubChem (CID 156579587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).