(5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C26H21N3O2 — CID 118291499

IUPAC(5aS,6S,9aR)-2-benzoyl-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)c3nn(C(=O)c4ccccc4)cc3CC[C@@H]12
InChIInChI=1S/C26H21N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,14,16-17,22H,12-13H2,1H3/t17-,22-,26+/m0/s1
InChIKeyUALACOPEMJMVGN-VAQYAFAPSA-N
MW407.47 g/mol
LogP4.09
Rot. Bonds2

About (5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 118291499) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID118291499
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name(5aS,6S,9aR)-2-benzoyl-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)c3nn(C(=O)c4ccccc4)cc3CC[C@@H]12
InChIInChI=1S/C26H21N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,14,16-17,22H,12-13H2,1H3/t17-,22-,26+/m0/s1
InChIKeyUALACOPEMJMVGN-VAQYAFAPSA-N
XLogP4.09
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one
CID 166625899
(5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
CID 137349209
(5aR,9aS)-3-(4-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57384918
(5aR,9aS)-3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57385158
(5aR,9aS)-3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57386951
(5aS,6S,9aR)-3-(2-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 67990334
(5aS,6S,9aR)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 67990376
3-(4-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 76532806
3-(2-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 76532926
3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 76533635
3-(2-Fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 77393168
3-(3-Fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 77393205

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 118291499) is (5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-2-benzoyl-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)c3nn(C(=O)c4ccccc4)cc3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is UALACOPEMJMVGN-VAQYAFAPSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,14,16-17,22H,12-13H2,1H3/t17-,22-,26+/m0/s1.
What are the key properties of (5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 407.47 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 118291499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).