12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide

C29H34BrN3OS — CID 46892681

IUPAC12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2sc(Br)cc2CCC3)cc1
InChIInChI=1S/C29H34BrN3OS/c1-17-7-9-18(10-8-17)16-33-26-22(6-4-5-19-13-24(30)35-27(19)26)25(32-33)28(34)31-15-20-11-12-21-14-23(20)29(21,2)3/h7-10,13,20-21,23H,4-6,11-12,14-16H2,1-3H3,(H,31,34)
InChIKeyYPICLXFRYREGEH-UHFFFAOYSA-N
MW552.58 g/mol
LogP7.02
Rot. Bonds5

About 12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide

12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide (PubChem CID 46892681) has the molecular formula C29H34BrN3OS and a molecular weight of 552.58 g/mol. Its IUPAC name is 12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide
PubChem CID46892681
Molecular FormulaC29H34BrN3OS
Molecular Weight552.58 g/mol
Exact Mass551.16
IUPAC Name12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2sc(Br)cc2CCC3)cc1
InChIInChI=1S/C29H34BrN3OS/c1-17-7-9-18(10-8-17)16-33-26-22(6-4-5-19-13-24(30)35-27(19)26)25(32-33)28(34)31-15-20-11-12-21-14-23(20)29(21,2)3/h7-10,13,20-21,23H,4-6,11-12,14-16H2,1-3H3,(H,31,34)
InChIKeyYPICLXFRYREGEH-UHFFFAOYSA-N
XLogP7.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide?
The IUPAC name of 12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide (CID 46892681) is 12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide.
What is the SMILES notation for 12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide?
The canonical SMILES for 12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide is Cc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2sc(Br)cc2CCC3)cc1.
What is the InChIKey of 12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide?
The InChIKey is YPICLXFRYREGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3OS/c1-17-7-9-18(10-8-17)16-33-26-22(6-4-5-19-13-24(30)35-27(19)26)25(32-33)28(34)31-15-20-11-12-21-14-23(20)29(21,2)3/h7-10,13,20-21,23H,4-6,11-12,14-16H2,1-3H3,(H,31,34).
What are the key properties of 12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide?
12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide is sourced from PubChem (CID 46892681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).