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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one

C54H59Br4Cl2N5O4 — CID 159436422

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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one
SMILESO=C(CC1CCC(=NO)CC1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.O=C1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C27H30Br2ClN3O2.C27H29Br2ClN2O2/c28-20-12-19-4-3-18-13-21(30)14-23(29)25(18)26(27(19)31-15-20)17-7-9-33(10-8-17)24(34)11-16-1-5-22(32-35)6-2-16;28-20-12-19-4-3-18-13-21(30)14-23(29)25(18)26(27(19)31-15-20)17-7-9-32(10-8-17)24(34)11-16-1-5-22(33)6-2-16/h12-17,26,35H,1-11H2;12-17,26H,1-11H2/b32-22-;/t16?,26-;26-/m11/s1
InChIKeyLRQCTHSPXGDNSZ-ANQAQWHQSA-N
MW1232.62 g/mol
LogP14.02
Rot. Bonds6

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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one

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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one (PubChem CID 159436422) has the molecular formula C54H59Br4Cl2N5O4 and a molecular weight of 1232.62 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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one.

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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one
PubChem CID159436422
Molecular FormulaC54H59Br4Cl2N5O4
Molecular Weight1232.62 g/mol
Exact Mass1227.07
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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one
SMILESO=C(CC1CCC(=NO)CC1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.O=C1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C27H30Br2ClN3O2.C27H29Br2ClN2O2/c28-20-12-19-4-3-18-13-21(30)14-23(29)25(18)26(27(19)31-15-20)17-7-9-33(10-8-17)24(34)11-16-1-5-22(32-35)6-2-16;28-20-12-19-4-3-18-13-21(30)14-23(29)25(18)26(27(19)31-15-20)17-7-9-32(10-8-17)24(34)11-16-1-5-22(33)6-2-16/h12-17,26,35H,1-11H2;12-17,26H,1-11H2/b32-22-;/t16?,26-;26-/m11/s1
InChIKeyLRQCTHSPXGDNSZ-ANQAQWHQSA-N
XLogP14.02
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.62
LogP ≤ 514.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-[2-[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-oxoethyl]cyclohexylidene]amino]oxypropan-2-one
CID 59896892
1-[4-[2-[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-oxoethyl]piperidin-1-yl]propane-1,2-dione
CID 10189954
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-dimethylphosphorylpiperidin-4-yl)ethanone
CID 15870127
1-[4-(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]propan-1-one
CID 59157843
sodium 6-[4-[2-[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-oxoethyl]piperidin-1-yl]-6-oxohexanoate
CID 23670459
lithium 5-[4-[2-[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-oxoethyl]piperidin-1-yl]-5-oxopentanoate
CID 23661837
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-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]ethanone
CID 10212134
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
actinium;1-[4-[2-[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-oxoethyl]piperidin-1-yl]-3-hydroxyhexane-1,5-dione
CID 59890300
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-hydroxybutyl)piperidin-4-yl]ethanone
CID 54569039
2-[4-(benzylamino)cyclohexyl]-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]ethanone
CID 10146728
1-[1-[2-[4-[2-[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-oxoethyl]piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]propan-2-one
CID 59890303

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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one?
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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one (CID 159436422) 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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one.
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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one?
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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one is O=C(CC1CCC(=NO)CC1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.O=C1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.
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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one?
The InChIKey is LRQCTHSPXGDNSZ-ANQAQWHQSA-N. The full InChI is InChI=1S/C27H30Br2ClN3O2.C27H29Br2ClN2O2/c28-20-12-19-4-3-18-13-21(30)14-23(29)25(18)26(27(19)31-15-20)17-7-9-33(10-8-17)24(34)11-16-1-5-22(32-35)6-2-16;28-20-12-19-4-3-18-13-21(30)14-23(29)25(18)26(27(19)31-15-20)17-7-9-32(10-8-17)24(34)11-16-1-5-22(33)6-2-16/h12-17,26,35H,1-11H2;12-17,26H,1-11H2/b32-22-;/t16?,26-;26-/m11/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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one?
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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one has a molecular weight of 1232.62 g/mol, XLogP of 14.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-hydroxyiminocyclohexyl)ethanone;4-[2-[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-oxoethyl]cyclohexan-1-one is sourced from PubChem (CID 159436422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).