12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide

C26H35BrClN3OS — CID 46892559

IUPAC12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCCc3sc(Br)cc3-4)C1C2
InChIInChI=1S/C26H35BrClN3OS/c1-26(2)17-10-9-16(20(26)13-17)15-29-25(32)23-18-7-6-8-21-19(14-22(27)33-21)24(18)31(30-23)12-5-3-4-11-28/h14,16-17,20H,3-13,15H2,1-2H3,(H,29,32)
InChIKeyOHKGVRXTYSYTQY-UHFFFAOYSA-N
MW553.01 g/mol
LogP7.07
Rot. Bonds8

About 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide

12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide (PubChem CID 46892559) has the molecular formula C26H35BrClN3OS and a molecular weight of 553.01 g/mol. Its IUPAC name is 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide.

Molecular Properties

Compound Name12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide
PubChem CID46892559
Molecular FormulaC26H35BrClN3OS
Molecular Weight553.01 g/mol
Exact Mass551.14
IUPAC Name12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCCc3sc(Br)cc3-4)C1C2
InChIInChI=1S/C26H35BrClN3OS/c1-26(2)17-10-9-16(20(26)13-17)15-29-25(32)23-18-7-6-8-21-19(14-22(27)33-21)24(18)31(30-23)12-5-3-4-11-28/h14,16-17,20H,3-13,15H2,1-2H3,(H,29,32)
InChIKeyOHKGVRXTYSYTQY-UHFFFAOYSA-N
XLogP7.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide?
The IUPAC name of 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide (CID 46892559) is 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide.
What is the SMILES notation for 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide?
The canonical SMILES for 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide is CC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCCc3sc(Br)cc3-4)C1C2.
What is the InChIKey of 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide?
The InChIKey is OHKGVRXTYSYTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrClN3OS/c1-26(2)17-10-9-16(20(26)13-17)15-29-25(32)23-18-7-6-8-21-19(14-22(27)33-21)24(18)31(30-23)12-5-3-4-11-28/h14,16-17,20H,3-13,15H2,1-2H3,(H,29,32).
What are the key properties of 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide?
12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide has a molecular weight of 553.01 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-5-carboxamide is sourced from PubChem (CID 46892559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).