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

C30H34Br2ClN3O3 — CID 59896892

IUPAC1-[[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
SMILESCC(=O)CON=C1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C30H34Br2ClN3O3/c1-18(37)17-39-35-25-6-2-19(3-7-25)12-27(38)36-10-8-20(9-11-36)29-28-21(14-24(33)15-26(28)32)4-5-22-13-23(31)16-34-30(22)29/h13-16,19-20,29H,2-12,17H2,1H3/b35-25-/t19?,29-/m1/s1
InChIKeyNXWQMMDCFCMZQG-WDSOVBFOSA-N
MW679.88 g/mol
LogP7.27
Rot. Bonds6

About 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

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 (PubChem CID 59896892) has the molecular formula C30H34Br2ClN3O3 and a molecular weight of 679.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID59896892
Molecular FormulaC30H34Br2ClN3O3
Molecular Weight679.88 g/mol
Exact Mass677.07
IUPAC Name1-[[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
SMILESCC(=O)CON=C1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C30H34Br2ClN3O3/c1-18(37)17-39-35-25-6-2-19(3-7-25)12-27(38)36-10-8-20(9-11-36)29-28-21(14-24(33)15-26(28)32)4-5-22-13-23(31)16-34-30(22)29/h13-16,19-20,29H,2-12,17H2,1H3/b35-25-/t19?,29-/m1/s1
InChIKeyNXWQMMDCFCMZQG-WDSOVBFOSA-N
XLogP7.27
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.88
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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-[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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CON=C1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is NXWQMMDCFCMZQG-WDSOVBFOSA-N. The full InChI is InChI=1S/C30H34Br2ClN3O3/c1-18(37)17-39-35-25-6-2-19(3-7-25)12-27(38)36-10-8-20(9-11-36)29-28-21(14-24(33)15-26(28)32)4-5-22-13-23(31)16-34-30(22)29/h13-16,19-20,29H,2-12,17H2,1H3/b35-25-/t19?,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 679.88 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59896892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).