(2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane

C22H29BrN2 — CID 142002599

IUPAC(2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane
SMILESCC.Cc1ccc2c(c1)CCc1cc(Br)cnc1[C@@H]2C1CCNCC1
InChIInChI=1S/C20H23BrN2.C2H6/c1-13-2-5-18-15(10-13)3-4-16-11-17(21)12-23-20(16)19(18)14-6-8-22-9-7-14;1-2/h2,5,10-12,14,19,22H,3-4,6-9H2,1H3;1-2H3/t19-;/m1./s1
InChIKeyBDIKOUNOIQXIDR-FSRHSHDFSA-N
MW401.39 g/mol
LogP5.41
Rot. Bonds1

About (2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane

(2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane (PubChem CID 142002599) has the molecular formula C22H29BrN2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane.

Molecular Properties

Compound Name(2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane
PubChem CID142002599
Molecular FormulaC22H29BrN2
Molecular Weight401.39 g/mol
Exact Mass400.15
IUPAC Name(2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane
SMILESCC.Cc1ccc2c(c1)CCc1cc(Br)cnc1[C@@H]2C1CCNCC1
InChIInChI=1S/C20H23BrN2.C2H6/c1-13-2-5-18-15(10-13)3-4-16-11-17(21)12-23-20(16)19(18)14-6-8-22-9-7-14;1-2/h2,5,10-12,14,19,22H,3-4,6-9H2,1H3;1-2H3/t19-;/m1./s1
InChIKeyBDIKOUNOIQXIDR-FSRHSHDFSA-N
XLogP5.41
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane?
The IUPAC name of (2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane (CID 142002599) is (2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane.
What is the SMILES notation for (2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane?
The canonical SMILES for (2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane is CC.Cc1ccc2c(c1)CCc1cc(Br)cnc1[C@@H]2C1CCNCC1.
What is the InChIKey of (2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane?
The InChIKey is BDIKOUNOIQXIDR-FSRHSHDFSA-N. The full InChI is InChI=1S/C20H23BrN2.C2H6/c1-13-2-5-18-15(10-13)3-4-16-11-17(21)12-23-20(16)19(18)14-6-8-22-9-7-14;1-2/h2,5,10-12,14,19,22H,3-4,6-9H2,1H3;1-2H3/t19-;/m1./s1.
What are the key properties of (2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane?
(2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane has a molecular weight of 401.39 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane is sourced from PubChem (CID 142002599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).