10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide

C24H31BrClN3OS — CID 46892299

IUPAC10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3Cc3cc(Br)sc3-4)C1C2
InChIInChI=1S/C24H31BrClN3OS/c1-24(2)16-7-6-14(18(24)12-16)13-27-23(30)20-17-10-15-11-19(25)31-22(15)21(17)29(28-20)9-5-3-4-8-26/h11,14,16,18H,3-10,12-13H2,1-2H3,(H,27,30)
InChIKeyDTWCWLHYMSVVNG-UHFFFAOYSA-N
MW524.96 g/mol
LogP6.49
Rot. Bonds8

About 10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide

10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide (PubChem CID 46892299) has the molecular formula C24H31BrClN3OS and a molecular weight of 524.96 g/mol. Its IUPAC name is 10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide.

Molecular Properties

Compound Name10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
PubChem CID46892299
Molecular FormulaC24H31BrClN3OS
Molecular Weight524.96 g/mol
Exact Mass523.11
IUPAC Name10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3Cc3cc(Br)sc3-4)C1C2
InChIInChI=1S/C24H31BrClN3OS/c1-24(2)16-7-6-14(18(24)12-16)13-27-23(30)20-17-10-15-11-19(25)31-22(15)21(17)29(28-20)9-5-3-4-8-26/h11,14,16,18H,3-10,12-13H2,1-2H3,(H,27,30)
InChIKeyDTWCWLHYMSVVNG-UHFFFAOYSA-N
XLogP6.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 56.49
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 10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?
The IUPAC name of 10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide (CID 46892299) is 10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide.
What is the SMILES notation for 10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?
The canonical SMILES for 10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide is CC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3Cc3cc(Br)sc3-4)C1C2.
What is the InChIKey of 10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?
The InChIKey is DTWCWLHYMSVVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrClN3OS/c1-24(2)16-7-6-14(18(24)12-16)13-27-23(30)20-17-10-15-11-19(25)31-22(15)21(17)29(28-20)9-5-3-4-8-26/h11,14,16,18H,3-10,12-13H2,1-2H3,(H,27,30).
What are the key properties of 10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?
10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide has a molecular weight of 524.96 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide is sourced from PubChem (CID 46892299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).