6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C25H26BrClN4 — CID 71197747

IUPAC6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCc1nccn1CC1=Cc2cc(Cl)ccc2C(C)(C2CCNCC2)c2ncc(Br)cc21
InChIInChI=1S/C25H26BrClN4/c1-16-29-9-10-31(16)15-18-11-17-12-21(27)3-4-23(17)25(2,19-5-7-28-8-6-19)24-22(18)13-20(26)14-30-24/h3-4,9-14,19,28H,5-8,15H2,1-2H3
InChIKeyCMDYBDYSOJOJGM-UHFFFAOYSA-N
MW497.87 g/mol
LogP5.86
Rot. Bonds3

About 6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 71197747) has the molecular formula C25H26BrClN4 and a molecular weight of 497.87 g/mol. Its IUPAC name is 6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID71197747
Molecular FormulaC25H26BrClN4
Molecular Weight497.87 g/mol
Exact Mass496.10
IUPAC Name6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCc1nccn1CC1=Cc2cc(Cl)ccc2C(C)(C2CCNCC2)c2ncc(Br)cc21
InChIInChI=1S/C25H26BrClN4/c1-16-29-9-10-31(16)15-18-11-17-12-21(27)3-4-23(17)25(2,19-5-7-28-8-6-19)24-22(18)13-20(26)14-30-24/h3-4,9-14,19,28H,5-8,15H2,1-2H3
InChIKeyCMDYBDYSOJOJGM-UHFFFAOYSA-N
XLogP5.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.87
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 71197747) is 6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is Cc1nccn1CC1=Cc2cc(Cl)ccc2C(C)(C2CCNCC2)c2ncc(Br)cc21.
What is the InChIKey of 6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is CMDYBDYSOJOJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN4/c1-16-29-9-10-31(16)15-18-11-17-12-21(27)3-4-23(17)25(2,19-5-7-28-8-6-19)24-22(18)13-20(26)14-30-24/h3-4,9-14,19,28H,5-8,15H2,1-2H3.
What are the key properties of 6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 497.87 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-chloro-2-methyl-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 71197747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).