6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene

C24H26BrClN4 — CID 142251725

IUPAC6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene
SMILESCc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCNCC2)C2NC=C(Br)C=C12
InChIInChI=1S/C24H26BrClN4/c1-15-28-8-9-30(15)14-18-10-17-11-20(26)2-3-21(17)23(16-4-6-27-7-5-16)24-22(18)12-19(25)13-29-24/h2-3,8-13,16,23-24,27,29H,4-7,14H2,1H3
InChIKeyOATWJTPWWXVJJY-UHFFFAOYSA-N
MW485.86 g/mol
LogP5.16
Rot. Bonds3

About 6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene

6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene (PubChem CID 142251725) has the molecular formula C24H26BrClN4 and a molecular weight of 485.86 g/mol. Its IUPAC name is 6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene.

Molecular Properties

Compound Name6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene
PubChem CID142251725
Molecular FormulaC24H26BrClN4
Molecular Weight485.86 g/mol
Exact Mass484.10
IUPAC Name6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene
SMILESCc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCNCC2)C2NC=C(Br)C=C12
InChIInChI=1S/C24H26BrClN4/c1-15-28-8-9-30(15)14-18-10-17-11-20(26)2-3-21(17)23(16-4-6-27-7-5-16)24-22(18)12-19(25)13-29-24/h2-3,8-13,16,23-24,27,29H,4-7,14H2,1H3
InChIKeyOATWJTPWWXVJJY-UHFFFAOYSA-N
XLogP5.16
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.86
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene?
The IUPAC name of 6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene (CID 142251725) is 6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene.
What is the SMILES notation for 6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene?
The canonical SMILES for 6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene is Cc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCNCC2)C2NC=C(Br)C=C12.
What is the InChIKey of 6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene?
The InChIKey is OATWJTPWWXVJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN4/c1-15-28-8-9-30(15)14-18-10-17-11-20(26)2-3-21(17)23(16-4-6-27-7-5-16)24-22(18)12-19(25)13-29-24/h2-3,8-13,16,23-24,27,29H,4-7,14H2,1H3.
What are the key properties of 6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene?
6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene has a molecular weight of 485.86 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene is sourced from PubChem (CID 142251725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).