(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C33H34BrN5O2 — CID 164967139

About (11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164967139) has the molecular formula C33H34BrN5O2 and a molecular weight of 612.57 g/mol. Its IUPAC name is (11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: (11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 164967139
• Molecular Formula: C33H34BrN5O2
• Molecular Weight: 612.57 g/mol
• Exact Mass: 611.19
• IUPAC Name: (11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: CC1=NC(c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@H](C)C4)cc2)=CC1
• InChI: InChI=1S/C33H34BrN5O2/c1-19(2)14-25-17-35-39-30-18-37(32(40)24-9-12-28(34)20(3)15-24)22(5)16-27(30)33(41)38(31(25)39)26-10-7-23(8-11-26)29-13-6-21(4)36-29/h7-13,15,17,19,22H,6,14,16,18H2,1-5H3/t22-/m1/s1
• InChIKey: LJDYNRYCCQITSY-JOCHJYFZSA-N
• XLogP: 6.55
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.57
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The IUPAC name of (11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164967139) is (11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

What is the SMILES notation for (11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for (11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC1=NC(c2ccc(-n3c(=O)c4c(n5ncc(CC(C)C)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@H](C)C4)cc2)=CC1.

What is the InChIKey of (11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The InChIKey is LJDYNRYCCQITSY-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H34BrN5O2/c1-19(2)14-25-17-35-39-30-18-37(32(40)24-9-12-28(34)20(3)15-24)22(5)16-27(30)33(41)38(31(25)39)26-10-7-23(8-11-26)29-13-6-21(4)36-29/h7-13,15,17,19,22H,6,14,16,18H2,1-5H3/t22-/m1/s1.

What are the key properties of (11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

(11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 612.57 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-(4-bromo-3-methylbenzoyl)-11-methyl-5-(2-methylpropyl)-7-[4-(2-methyl-3H-pyrrol-5-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 164967139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).