6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene

C39H35Br4Cl2N4O2S- — CID 161368505

IUPAC6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene
SMILESCS(=O)(=O)N1CCC(C2c3ncc(Br)cc3C=Cc3cc(Cl)cc(Br)c32)CC1.Clc1cc(Br)c2c(c1)C=CC1=CC(Br)=C[N-]C1=C2C1CCNCC1
InChIInChI=1S/C20H19Br2ClN2O2S.C19H16Br2ClN2/c1-28(26,27)25-6-4-12(5-7-25)19-18-13(9-16(23)10-17(18)22)2-3-14-8-15(21)11-24-20(14)19;20-14-7-13-2-1-12-8-15(22)9-16(21)17(12)18(19(13)24-10-14)11-3-5-23-6-4-11/h2-3,8-12,19H,4-7H2,1H3;1-2,7-11,23H,3-6H2/q;-1
InChIKeyVQDMBGBRJKRLKQ-UHFFFAOYSA-N
MW1014.32 g/mol
LogP11.94
Rot. Bonds3

About 6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene

6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene (PubChem CID 161368505) has the molecular formula C39H35Br4Cl2N4O2S- and a molecular weight of 1014.32 g/mol. Its IUPAC name is 6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene.

Molecular Properties

Compound Name6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene
PubChem CID161368505
Molecular FormulaC39H35Br4Cl2N4O2S-
Molecular Weight1014.32 g/mol
Exact Mass1008.86
IUPAC Name6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene
SMILESCS(=O)(=O)N1CCC(C2c3ncc(Br)cc3C=Cc3cc(Cl)cc(Br)c32)CC1.Clc1cc(Br)c2c(c1)C=CC1=CC(Br)=C[N-]C1=C2C1CCNCC1
InChIInChI=1S/C20H19Br2ClN2O2S.C19H16Br2ClN2/c1-28(26,27)25-6-4-12(5-7-25)19-18-13(9-16(23)10-17(18)22)2-3-14-8-15(21)11-24-20(14)19;20-14-7-13-2-1-12-8-15(22)9-16(21)17(12)18(19(13)24-10-14)11-3-5-23-6-4-11/h2-3,8-12,19H,4-7H2,1H3;1-2,7-11,23H,3-6H2/q;-1
InChIKeyVQDMBGBRJKRLKQ-UHFFFAOYSA-N
XLogP11.94
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.32
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene?
The IUPAC name of 6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene (CID 161368505) is 6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene.
What is the SMILES notation for 6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene?
The canonical SMILES for 6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene is CS(=O)(=O)N1CCC(C2c3ncc(Br)cc3C=Cc3cc(Cl)cc(Br)c32)CC1.Clc1cc(Br)c2c(c1)C=CC1=CC(Br)=C[N-]C1=C2C1CCNCC1.
What is the InChIKey of 6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene?
The InChIKey is VQDMBGBRJKRLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2ClN2O2S.C19H16Br2ClN2/c1-28(26,27)25-6-4-12(5-7-25)19-18-13(9-16(23)10-17(18)22)2-3-14-8-15(21)11-24-20(14)19;20-14-7-13-2-1-12-8-15(22)9-16(21)17(12)18(19(13)24-10-14)11-3-5-23-6-4-11/h2-3,8-12,19H,4-7H2,1H3;1-2,7-11,23H,3-6H2/q;-1.
What are the key properties of 6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene?
6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene has a molecular weight of 1014.32 g/mol, XLogP of 11.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dibromo-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azanidatricyclo[9.4.0.03,8]pentadeca-1(11),2,5,7,9,12,14-heptaene is sourced from PubChem (CID 161368505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).