(5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile

C20H25N5O3 — CID 134231871

IUPAC(5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)C[C@]2(C)c3nn(C)c(N4C(=O)NC(C)(C)C4=O)c3CC[C@@H]12
InChIInChI=1S/C20H25N5O3/c1-10-13-7-6-12-15(20(13,4)8-11(9-21)14(10)26)23-24(5)16(12)25-17(27)19(2,3)22-18(25)28/h10-11,13H,6-8H2,1-5H3,(H,22,28)/t10?,11?,13-,20-/m0/s1
InChIKeyGEHHODFOELQTHJ-AHCZSFIKSA-N
MW383.45 g/mol
LogP1.82
Rot. Bonds1

About (5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile

(5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 134231871) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
PubChem CID134231871
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name(5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)C[C@]2(C)c3nn(C)c(N4C(=O)NC(C)(C)C4=O)c3CC[C@@H]12
InChIInChI=1S/C20H25N5O3/c1-10-13-7-6-12-15(20(13,4)8-11(9-21)14(10)26)23-24(5)16(12)25-17(27)19(2,3)22-18(25)28/h10-11,13H,6-8H2,1-5H3,(H,22,28)/t10?,11?,13-,20-/m0/s1
InChIKeyGEHHODFOELQTHJ-AHCZSFIKSA-N
XLogP1.82
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile with MolForge

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Related Compounds

(5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
CID 88858993
(9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118257576
(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
CID 88858998
ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate
CID 77418005
2-[(2E)-2-ethenylpenta-2,4-dienyl]-5,8a-dimethyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-7-carbonitrile
CID 142397848
(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde
CID 123770266
(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 175177130
(6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 175193571
(4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile
CID 135194728
methyl 3-[(5aR,6S,9aR)-8-cyano-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-9a-yl]benzoate
CID 118291769
(6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 118291982
(6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide
CID 175183722

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile (CID 134231871) is (5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile is CC1C(=O)C(C#N)C[C@]2(C)c3nn(C)c(N4C(=O)NC(C)(C)C4=O)c3CC[C@@H]12.
What is the InChIKey of (5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is GEHHODFOELQTHJ-AHCZSFIKSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-10-13-7-6-12-15(20(13,4)8-11(9-21)14(10)26)23-24(5)16(12)25-17(27)19(2,3)22-18(25)28/h10-11,13H,6-8H2,1-5H3,(H,22,28)/t10?,11?,13-,20-/m0/s1.
What are the key properties of (5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile?
(5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 383.45 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 134231871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).