(5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C26H22BrN3O — CID 118291744

IUPAC(5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3c(cnn3Cc3ccc(Br)cc3)CC[C@@H]12
InChIInChI=1S/C26H22BrN3O/c1-17-23-12-9-19-15-29-30(16-18-7-10-22(27)11-8-18)25(19)26(23,13-20(14-28)24(17)31)21-5-3-2-4-6-21/h2-8,10-11,13,15,17,23H,9,12,16H2,1H3/t17-,23-,26+/m0/s1
InChIKeyNMMWZJOLCAXBSA-YSBYIQCSSA-N
MW472.39 g/mol
LogP5.21
Rot. Bonds3

About (5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 118291744) has the molecular formula C26H22BrN3O and a molecular weight of 472.39 g/mol. Its IUPAC name is (5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID118291744
Molecular FormulaC26H22BrN3O
Molecular Weight472.39 g/mol
Exact Mass471.09
IUPAC Name(5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3c(cnn3Cc3ccc(Br)cc3)CC[C@@H]12
InChIInChI=1S/C26H22BrN3O/c1-17-23-12-9-19-15-29-30(16-18-7-10-22(27)11-8-18)25(19)26(23,13-20(14-28)24(17)31)21-5-3-2-4-6-21/h2-8,10-11,13,15,17,23H,9,12,16H2,1H3/t17-,23-,26+/m0/s1
InChIKeyNMMWZJOLCAXBSA-YSBYIQCSSA-N
XLogP5.21
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 118291744) is (5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3c(cnn3Cc3ccc(Br)cc3)CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is NMMWZJOLCAXBSA-YSBYIQCSSA-N. The full InChI is InChI=1S/C26H22BrN3O/c1-17-23-12-9-19-15-29-30(16-18-7-10-22(27)11-8-18)25(19)26(23,13-20(14-28)24(17)31)21-5-3-2-4-6-21/h2-8,10-11,13,15,17,23H,9,12,16H2,1H3/t17-,23-,26+/m0/s1.
What are the key properties of (5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 472.39 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 118291744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).