(1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H26BrN7O2 — CID 166517807

About (1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166517807) has the molecular formula C30H26BrN7O2 and a molecular weight of 596.49 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 166517807
• Molecular Formula: C30H26BrN7O2
• Molecular Weight: 596.49 g/mol
• Exact Mass: 595.13
• IUPAC Name: (1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: C[C@@]12C[C@@H](C(=O)Nc3cccc(Br)n3)N(C(=O)Cn3c4ccc(-c5ccccc5)cc4c4c(N)ncnc43)[C@@H]1C2
• InChI: InChI=1S/C30H26BrN7O2/c1-30-13-21(29(40)36-24-9-5-8-23(31)35-24)38(22(30)14-30)25(39)15-37-20-11-10-18(17-6-3-2-4-7-17)12-19(20)26-27(32)33-16-34-28(26)37/h2-12,16,21-22H,13-15H2,1H3,(H2,32,33,34)(H,35,36,40)/t21-,22+,30-/m0/s1
• InChIKey: ZNSTZFRYYFLFJY-ZQLNOWDWSA-N
• XLogP: 5.01
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.49
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166517807) is (1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is C[C@@]12C[C@@H](C(=O)Nc3cccc(Br)n3)N(C(=O)Cn3c4ccc(-c5ccccc5)cc4c4c(N)ncnc43)[C@@H]1C2.

What is the InChIKey of (1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is ZNSTZFRYYFLFJY-ZQLNOWDWSA-N. The full InChI is InChI=1S/C30H26BrN7O2/c1-30-13-21(29(40)36-24-9-5-8-23(31)35-24)38(22(30)14-30)25(39)15-37-20-11-10-18(17-6-3-2-4-7-17)12-19(20)26-27(32)33-16-34-28(26)37/h2-12,16,21-22H,13-15H2,1H3,(H2,32,33,34)(H,35,36,40)/t21-,22+,30-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 596.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166517807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).