7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide

C28H32BrN3OS — CID 59450236

IUPAC7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2sc(Br)cc2CC3)cc1
InChIInChI=1S/C28H32BrN3OS/c1-16-4-6-17(7-5-16)15-32-25-21(11-9-18-12-23(29)34-26(18)25)24(31-32)27(33)30-14-19-8-10-20-13-22(19)28(20,2)3/h4-7,12,19-20,22H,8-11,13-15H2,1-3H3,(H,30,33)
InChIKeyZQSVPPVWWQRXAC-UHFFFAOYSA-N
MW538.56 g/mol
LogP6.63
Rot. Bonds5

About 7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide

7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide (PubChem CID 59450236) has the molecular formula C28H32BrN3OS and a molecular weight of 538.56 g/mol. Its IUPAC name is 7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide
PubChem CID59450236
Molecular FormulaC28H32BrN3OS
Molecular Weight538.56 g/mol
Exact Mass537.14
IUPAC Name7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2sc(Br)cc2CC3)cc1
InChIInChI=1S/C28H32BrN3OS/c1-16-4-6-17(7-5-16)15-32-25-21(11-9-18-12-23(29)34-26(18)25)24(31-32)27(33)30-14-19-8-10-20-13-22(19)28(20,2)3/h4-7,12,19-20,22H,8-11,13-15H2,1-3H3,(H,30,33)
InChIKeyZQSVPPVWWQRXAC-UHFFFAOYSA-N
XLogP6.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide?
The IUPAC name of 7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide (CID 59450236) is 7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide.
What is the SMILES notation for 7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide?
The canonical SMILES for 7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide is Cc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2sc(Br)cc2CC3)cc1.
What is the InChIKey of 7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide?
The InChIKey is ZQSVPPVWWQRXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3OS/c1-16-4-6-17(7-5-16)15-32-25-21(11-9-18-12-23(29)34-26(18)25)24(31-32)27(33)30-14-19-8-10-20-13-22(19)28(20,2)3/h4-7,12,19-20,22H,8-11,13-15H2,1-3H3,(H,30,33).
What are the key properties of 7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide?
7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1-[(4-methylphenyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide is sourced from PubChem (CID 59450236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).