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

C27H30BrN3OS — CID 46893710

IUPAC10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2cc(Br)sc2C3)cc1
InChIInChI=1S/C27H30BrN3OS/c1-15-4-6-16(7-5-15)14-31-25-19-12-23(28)33-22(19)11-20(25)24(30-31)26(32)29-13-17-8-9-18-10-21(17)27(18,2)3/h4-7,12,17-18,21H,8-11,13-14H2,1-3H3,(H,29,32)
InChIKeyVNZYBRYFFFEPNX-UHFFFAOYSA-N
MW524.53 g/mol
LogP6.44
Rot. Bonds5

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

10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide (PubChem CID 46893710) has the molecular formula C27H30BrN3OS and a molecular weight of 524.53 g/mol. Its IUPAC name is 10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide.

Molecular Properties

Compound Name10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
PubChem CID46893710
Molecular FormulaC27H30BrN3OS
Molecular Weight524.53 g/mol
Exact Mass523.13
IUPAC Name10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2cc(Br)sc2C3)cc1
InChIInChI=1S/C27H30BrN3OS/c1-15-4-6-16(7-5-15)14-31-25-19-12-23(28)33-22(19)11-20(25)24(30-31)26(32)29-13-17-8-9-18-10-21(17)27(18,2)3/h4-7,12,17-18,21H,8-11,13-14H2,1-3H3,(H,29,32)
InChIKeyVNZYBRYFFFEPNX-UHFFFAOYSA-N
XLogP6.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The IUPAC name of 10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide (CID 46893710) is 10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide.
What is the SMILES notation for 10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The canonical SMILES for 10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide is Cc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2cc(Br)sc2C3)cc1.
What is the InChIKey of 10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The InChIKey is VNZYBRYFFFEPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3OS/c1-15-4-6-16(7-5-15)14-31-25-19-12-23(28)33-22(19)11-20(25)24(30-31)26(32)29-13-17-8-9-18-10-21(17)27(18,2)3/h4-7,12,17-18,21H,8-11,13-14H2,1-3H3,(H,29,32).
What are the key properties of 10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide has a molecular weight of 524.53 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide is sourced from PubChem (CID 46893710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).