(5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane

C29H34N4O2 — CID 167602326

IUPAC(5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane
SMILESCNO.Cn1nc2c(c1-c1ccccc1)CC[C@H]1[C@H](Cc3ccccc3)C(=O)C(C#N)=C[C@]21C.[3H]C
InChIInChI=1S/C27H25N3O.CH5NO.CH4/c1-27-16-20(17-28)25(31)22(15-18-9-5-3-6-10-18)23(27)14-13-21-24(30(2)29-26(21)27)19-11-7-4-8-12-19;1-2-3;/h3-12,16,22-23H,13-15H2,1-2H3;2-3H,1H3;1H4/t22-,23-,27-;;/m0../s1/i;;1T
InChIKeyJXHOMQSADCSGSQ-XMUPFRDKSA-N
MW472.63 g/mol
LogP5.03
Rot. Bonds3

About (5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane

(5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane (PubChem CID 167602326) has the molecular formula C29H34N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is (5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane.

Molecular Properties

Compound Name(5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane
PubChem CID167602326
Molecular FormulaC29H34N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name(5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane
SMILESCNO.Cn1nc2c(c1-c1ccccc1)CC[C@H]1[C@H](Cc3ccccc3)C(=O)C(C#N)=C[C@]21C.[3H]C
InChIInChI=1S/C27H25N3O.CH5NO.CH4/c1-27-16-20(17-28)25(31)22(15-18-9-5-3-6-10-18)23(27)14-13-21-24(30(2)29-26(21)27)19-11-7-4-8-12-19;1-2-3;/h3-12,16,22-23H,13-15H2,1-2H3;2-3H,1H3;1H4/t22-,23-,27-;;/m0../s1/i;;1T
InChIKeyJXHOMQSADCSGSQ-XMUPFRDKSA-N
XLogP5.03
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57387199
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57384148
bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine
CID 158451561
2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291588
(9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375690
(5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57384384
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
2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 76533920
(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57387200
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375659
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153379840
(6aR,7R,10aS)-2-cyclohexyl-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502774

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane?
The IUPAC name of (5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane (CID 167602326) is (5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane.
What is the SMILES notation for (5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane?
The canonical SMILES for (5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane is CNO.Cn1nc2c(c1-c1ccccc1)CC[C@H]1[C@H](Cc3ccccc3)C(=O)C(C#N)=C[C@]21C.[3H]C.
What is the InChIKey of (5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane?
The InChIKey is JXHOMQSADCSGSQ-XMUPFRDKSA-N. The full InChI is InChI=1S/C27H25N3O.CH5NO.CH4/c1-27-16-20(17-28)25(31)22(15-18-9-5-3-6-10-18)23(27)14-13-21-24(30(2)29-26(21)27)19-11-7-4-8-12-19;1-2-3;/h3-12,16,22-23H,13-15H2,1-2H3;2-3H,1H3;1H4/t22-,23-,27-;;/m0../s1/i;;1T.
What are the key properties of (5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane?
(5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane has a molecular weight of 472.63 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane is sourced from PubChem (CID 167602326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).