4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C30H25BrN6O3 — CID 155445827

IUPAC4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)cn2)CC3)cc1
InChIInChI=1S/C30H25BrN6O3/c1-32-27(38)20-7-10-23(11-8-20)36-28-21(15-19-5-3-2-4-6-19)16-34-37(28)26-18-35(14-13-24(26)29(36)39)30(40)25-12-9-22(31)17-33-25/h2-12,16-17H,13-15,18H2,1H3,(H,32,38)
InChIKeyRPYKIKRSUWDFNJ-UHFFFAOYSA-N
MW597.47 g/mol
LogP3.79
Rot. Bonds5

About 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 155445827) has the molecular formula C30H25BrN6O3 and a molecular weight of 597.47 g/mol. Its IUPAC name is 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID155445827
Molecular FormulaC30H25BrN6O3
Molecular Weight597.47 g/mol
Exact Mass596.12
IUPAC Name4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)cn2)CC3)cc1
InChIInChI=1S/C30H25BrN6O3/c1-32-27(38)20-7-10-23(11-8-20)36-28-21(15-19-5-3-2-4-6-19)16-34-37(28)26-18-35(14-13-24(26)29(36)39)30(40)25-12-9-22(31)17-33-25/h2-12,16-17H,13-15,18H2,1H3,(H,32,38)
InChIKeyRPYKIKRSUWDFNJ-UHFFFAOYSA-N
XLogP3.79
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The IUPAC name of 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 155445827) is 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The canonical SMILES for 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)cn2)CC3)cc1.
What is the InChIKey of 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The InChIKey is RPYKIKRSUWDFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN6O3/c1-32-27(38)20-7-10-23(11-8-20)36-28-21(15-19-5-3-2-4-6-19)16-34-37(28)26-18-35(14-13-24(26)29(36)39)30(40)25-12-9-22(31)17-33-25/h2-12,16-17H,13-15,18H2,1H3,(H,32,38).
What are the key properties of 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 597.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 155445827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).