1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

C45H49Br4Cl2N5O3 — CID 157252526

IUPAC1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
SMILESO=C(CC1CCNCC1)N1CCC(C2(O)c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.OC1(C2CCNCC2)c2ncc(Br)cc2CCc2cc(Cl)cc(Br)c21
InChIInChI=1S/C26H30Br2ClN3O2.C19H19Br2ClN2O/c27-20-12-18-2-1-17-13-21(29)14-22(28)24(17)26(34,25(18)31-15-20)19-5-9-32(10-6-19)23(33)11-16-3-7-30-8-4-16;20-14-7-12-2-1-11-8-15(22)9-16(21)17(11)19(25,18(12)24-10-14)13-3-5-23-6-4-13/h12-16,19,30,34H,1-11H2;7-10,13,23,25H,1-6H2
InChIKeyAWMSETIZJYSGBA-UHFFFAOYSA-N
MW1098.44 g/mol
LogP9.82
Rot. Bonds4

About 1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol (PubChem CID 157252526) has the molecular formula C45H49Br4Cl2N5O3 and a molecular weight of 1098.44 g/mol. Its IUPAC name is 1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol.

Molecular Properties

Compound Name1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
PubChem CID157252526
Molecular FormulaC45H49Br4Cl2N5O3
Molecular Weight1098.44 g/mol
Exact Mass1092.99
IUPAC Name1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
SMILESO=C(CC1CCNCC1)N1CCC(C2(O)c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.OC1(C2CCNCC2)c2ncc(Br)cc2CCc2cc(Cl)cc(Br)c21
InChIInChI=1S/C26H30Br2ClN3O2.C19H19Br2ClN2O/c27-20-12-18-2-1-17-13-21(29)14-22(28)24(17)26(34,25(18)31-15-20)19-5-9-32(10-6-19)23(33)11-16-3-7-30-8-4-16;20-14-7-12-2-1-11-8-15(22)9-16(21)17(11)19(25,18(12)24-10-14)13-3-5-23-6-4-13/h12-16,19,30,34H,1-11H2;7-10,13,23,25H,1-6H2
InChIKeyAWMSETIZJYSGBA-UHFFFAOYSA-N
XLogP9.82
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.44
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The IUPAC name of 1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol (CID 157252526) is 1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol.
What is the SMILES notation for 1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The canonical SMILES for 1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol is O=C(CC1CCNCC1)N1CCC(C2(O)c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.OC1(C2CCNCC2)c2ncc(Br)cc2CCc2cc(Cl)cc(Br)c21.
What is the InChIKey of 1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The InChIKey is AWMSETIZJYSGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Br2ClN3O2.C19H19Br2ClN2O/c27-20-12-18-2-1-17-13-21(29)14-22(28)24(17)26(34,25(18)31-15-20)19-5-9-32(10-6-19)23(33)11-16-3-7-30-8-4-16;20-14-7-12-2-1-11-8-15(22)9-16(21)17(11)19(25,18(12)24-10-14)13-3-5-23-6-4-13/h12-16,19,30,34H,1-11H2;7-10,13,23,25H,1-6H2.
What are the key properties of 1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol has a molecular weight of 1098.44 g/mol, XLogP of 9.82, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol is sourced from PubChem (CID 157252526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).