(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H33BrN6O4 — CID 153306800

IUPAC(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NCCCCCO3
InChIInChI=1S/C29H33BrN6O4/c1-16-7-8-23(30)32-27(16)33-28(39)20-13-29(3)14-22(29)36(20)24(38)15-35-26-19(25(34-35)17(2)37)11-18-12-21(26)40-10-6-4-5-9-31-18/h7-8,11-12,20,22,31H,4-6,9-10,13-15H2,1-3H3,(H,32,33,39)/t20-,22+,29-/m0/s1
InChIKeyIWASBUVZFNKHEC-ZRDJEALESA-N
MW609.53 g/mol
LogP4.70
Rot. Bonds5

About (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 153306800) has the molecular formula C29H33BrN6O4 and a molecular weight of 609.53 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID153306800
Molecular FormulaC29H33BrN6O4
Molecular Weight609.53 g/mol
Exact Mass608.17
IUPAC Name(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NCCCCCO3
InChIInChI=1S/C29H33BrN6O4/c1-16-7-8-23(30)32-27(16)33-28(39)20-13-29(3)14-22(29)36(20)24(38)15-35-26-19(25(34-35)17(2)37)11-18-12-21(26)40-10-6-4-5-9-31-18/h7-8,11-12,20,22,31H,4-6,9-10,13-15H2,1-3H3,(H,32,33,39)/t20-,22+,29-/m0/s1
InChIKeyIWASBUVZFNKHEC-ZRDJEALESA-N
XLogP4.70
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 153306800) is (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NCCCCCO3.
What is the InChIKey of (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is IWASBUVZFNKHEC-ZRDJEALESA-N. The full InChI is InChI=1S/C29H33BrN6O4/c1-16-7-8-23(30)32-27(16)33-28(39)20-13-29(3)14-22(29)36(20)24(38)15-35-26-19(25(34-35)17(2)37)11-18-12-21(26)40-10-6-4-5-9-31-18/h7-8,11-12,20,22,31H,4-6,9-10,13-15H2,1-3H3,(H,32,33,39)/t20-,22+,29-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 609.53 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 153306800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).