1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone

C33H38Br2ClN5O2 — CID 59890305

IUPAC1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone
SMILESCc1ncn(CC(=O)N2CCC(CC(=O)N3CCC([C@H]4c5ncc(Br)cc5CCc5cc(Cl)cc(Br)c54)CC3)CC2)c1C
InChIInChI=1S/C33H38Br2ClN5O2/c1-20-21(2)41(19-38-20)18-30(43)40-9-5-22(6-10-40)13-29(42)39-11-7-23(8-12-39)32-31-24(15-27(36)16-28(31)35)3-4-25-14-26(34)17-37-33(25)32/h14-17,19,22-23,32H,3-13,18H2,1-2H3/t32-/m1/s1
InChIKeyFBTQZXUIRJTCAH-JGCGQSQUSA-N
MW731.96 g/mol
LogP6.87
Rot. Bonds5

About 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone

1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone (PubChem CID 59890305) has the molecular formula C33H38Br2ClN5O2 and a molecular weight of 731.96 g/mol. Its IUPAC name is 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone
PubChem CID59890305
Molecular FormulaC33H38Br2ClN5O2
Molecular Weight731.96 g/mol
Exact Mass729.11
IUPAC Name1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone
SMILESCc1ncn(CC(=O)N2CCC(CC(=O)N3CCC([C@H]4c5ncc(Br)cc5CCc5cc(Cl)cc(Br)c54)CC3)CC2)c1C
InChIInChI=1S/C33H38Br2ClN5O2/c1-20-21(2)41(19-38-20)18-30(43)40-9-5-22(6-10-40)13-29(42)39-11-7-23(8-12-39)32-31-24(15-27(36)16-28(31)35)3-4-25-14-26(34)17-37-33(25)32/h14-17,19,22-23,32H,3-13,18H2,1-2H3/t32-/m1/s1
InChIKeyFBTQZXUIRJTCAH-JGCGQSQUSA-N
XLogP6.87
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.96
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone (CID 59890305) is 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone is Cc1ncn(CC(=O)N2CCC(CC(=O)N3CCC([C@H]4c5ncc(Br)cc5CCc5cc(Cl)cc(Br)c54)CC3)CC2)c1C.
What is the InChIKey of 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone?
The InChIKey is FBTQZXUIRJTCAH-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H38Br2ClN5O2/c1-20-21(2)41(19-38-20)18-30(43)40-9-5-22(6-10-40)13-29(42)39-11-7-23(8-12-39)32-31-24(15-27(36)16-28(31)35)3-4-25-14-26(34)17-37-33(25)32/h14-17,19,22-23,32H,3-13,18H2,1-2H3/t32-/m1/s1.
What are the key properties of 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone?
1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone has a molecular weight of 731.96 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 59890305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).