4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide

C33H28N4O2 — CID 118291851

IUPAC4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nn(C)c(-c4cccc(-c5ccc(C(N)=O)cc5)c4)c3CC[C@@H]12
InChIInChI=1S/C33H28N4O2/c1-20-28-16-15-27-29(24-8-6-7-23(17-24)21-11-13-22(14-12-21)32(35)39)37(2)36-31(27)33(28,18-25(19-34)30(20)38)26-9-4-3-5-10-26/h3-14,17-18,20,28H,15-16H2,1-2H3,(H2,35,39)/t20-,28-,33+/m0/s1
InChIKeyOUXPIFLYWLVWFB-STTYJXNMSA-N
MW512.61 g/mol
LogP5.37
Rot. Bonds4

About 4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide

4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide (PubChem CID 118291851) has the molecular formula C33H28N4O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide
PubChem CID118291851
Molecular FormulaC33H28N4O2
Molecular Weight512.61 g/mol
Exact Mass512.22
IUPAC Name4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nn(C)c(-c4cccc(-c5ccc(C(N)=O)cc5)c4)c3CC[C@@H]12
InChIInChI=1S/C33H28N4O2/c1-20-28-16-15-27-29(24-8-6-7-23(17-24)21-11-13-22(14-12-21)32(35)39)37(2)36-31(27)33(28,18-25(19-34)30(20)38)26-9-4-3-5-10-26/h3-14,17-18,20,28H,15-16H2,1-2H3,(H2,35,39)/t20-,28-,33+/m0/s1
InChIKeyOUXPIFLYWLVWFB-STTYJXNMSA-N
XLogP5.37
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide?
The IUPAC name of 4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide (CID 118291851) is 4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide?
The canonical SMILES for 4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide is C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nn(C)c(-c4cccc(-c5ccc(C(N)=O)cc5)c4)c3CC[C@@H]12.
What is the InChIKey of 4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide?
The InChIKey is OUXPIFLYWLVWFB-STTYJXNMSA-N. The full InChI is InChI=1S/C33H28N4O2/c1-20-28-16-15-27-29(24-8-6-7-23(17-24)21-11-13-22(14-12-21)32(35)39)37(2)36-31(27)33(28,18-25(19-34)30(20)38)26-9-4-3-5-10-26/h3-14,17-18,20,28H,15-16H2,1-2H3,(H2,35,39)/t20-,28-,33+/m0/s1.
What are the key properties of 4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide?
4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide has a molecular weight of 512.61 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 118291851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).