(5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde

C24H28N2O2 — CID 123249536

IUPAC(5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde
SMILESCn1nc2c(c1-c1ccccc1)CC[C@H]1C3(CCCC3)C(=O)C(C=O)C[C@]21C
InChIInChI=1S/C24H28N2O2/c1-23-14-17(15-27)22(28)24(12-6-7-13-24)19(23)11-10-18-20(26(2)25-21(18)23)16-8-4-3-5-9-16/h3-5,8-9,15,17,19H,6-7,10-14H2,1-2H3/t17?,19-,23+/m1/s1
InChIKeyJGRGKJOPOQJPNU-PNYWAOBFSA-N
MW376.50 g/mol
LogP4.26
Rot. Bonds2

About (5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde

(5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde (PubChem CID 123249536) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde.

Molecular Properties

Compound Name(5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde
PubChem CID123249536
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde
SMILESCn1nc2c(c1-c1ccccc1)CC[C@H]1C3(CCCC3)C(=O)C(C=O)C[C@]21C
InChIInChI=1S/C24H28N2O2/c1-23-14-17(15-27)22(28)24(12-6-7-13-24)19(23)11-10-18-20(26(2)25-21(18)23)16-8-4-3-5-9-16/h3-5,8-9,15,17,19H,6-7,10-14H2,1-2H3/t17?,19-,23+/m1/s1
InChIKeyJGRGKJOPOQJPNU-PNYWAOBFSA-N
XLogP4.26
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-8-carbaldehyde
CID 88858980
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-8-carbaldehyde
CID 123553985
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 164939433
(1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile
CID 164939419
1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile
CID 76532599
(9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one
CID 57385916
2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291588
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 67990399
2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 76533920
(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 88858979
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
(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

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde?
The IUPAC name of (5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde (CID 123249536) is (5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde.
What is the SMILES notation for (5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde?
The canonical SMILES for (5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde is Cn1nc2c(c1-c1ccccc1)CC[C@H]1C3(CCCC3)C(=O)C(C=O)C[C@]21C.
What is the InChIKey of (5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde?
The InChIKey is JGRGKJOPOQJPNU-PNYWAOBFSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-23-14-17(15-27)22(28)24(12-6-7-13-24)19(23)11-10-18-20(26(2)25-21(18)23)16-8-4-3-5-9-16/h3-5,8-9,15,17,19H,6-7,10-14H2,1-2H3/t17?,19-,23+/m1/s1.
What are the key properties of (5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde?
(5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde has a molecular weight of 376.50 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde is sourced from PubChem (CID 123249536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).