methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate

C26H24BrN7O4 — CID 166518189

About methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate

methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate (PubChem CID 166518189) has the molecular formula C26H24BrN7O4 and a molecular weight of 578.43 g/mol. Its IUPAC name is methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate.

Molecular Properties

• Compound Name: methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate
• PubChem CID: 166518189
• Molecular Formula: C26H24BrN7O4
• Molecular Weight: 578.43 g/mol
• Exact Mass: 577.11
• IUPAC Name: methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate
• SMILES: COC(=O)c1cccc2c3c(N)ncnc3n(CC(=O)N3[C@H](C(=O)Nc4cccc(Br)n4)C[C@@]4(C)C[C@@H]34)c12
• InChI: InChI=1S/C26H24BrN7O4/c1-26-9-15(24(36)32-18-8-4-7-17(27)31-18)34(16(26)10-26)19(35)11-33-21-13(5-3-6-14(21)25(37)38-2)20-22(28)29-12-30-23(20)33/h3-8,12,15-16H,9-11H2,1-2H3,(H2,28,29,30)(H,31,32,36)/t15-,16+,26-/m0/s1
• InChIKey: PHXKBYRYSXNYTC-DBFUXIHBSA-N
• XLogP: 3.13
• TPSA: 145.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.43
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate?

The IUPAC name of methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate (CID 166518189) is methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate.

What is the SMILES notation for methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate?

The canonical SMILES for methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate is COC(=O)c1cccc2c3c(N)ncnc3n(CC(=O)N3[C@H](C(=O)Nc4cccc(Br)n4)C[C@@]4(C)C[C@@H]34)c12.

What is the InChIKey of methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate?

The InChIKey is PHXKBYRYSXNYTC-DBFUXIHBSA-N. The full InChI is InChI=1S/C26H24BrN7O4/c1-26-9-15(24(36)32-18-8-4-7-17(27)31-18)34(16(26)10-26)19(35)11-33-21-13(5-3-6-14(21)25(37)38-2)20-22(28)29-12-30-23(20)33/h3-8,12,15-16H,9-11H2,1-2H3,(H2,28,29,30)(H,31,32,36)/t15-,16+,26-/m0/s1.

What are the key properties of methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate?

methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate has a molecular weight of 578.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-amino-9-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrimido[4,5-b]indole-8-carboxylate is sourced from PubChem (CID 166518189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).