(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C28H24N6O2 — CID 156685408

IUPAC(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4nc(C)no4)nn3-c3ccc(-c4cccnc4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C28H24N6O2/c1-16-22-12-11-21-24(27-31-17(2)33-36-27)32-34(26(21)28(22,3)14-23(29-4)25(16)35)20-9-7-18(8-10-20)19-6-5-13-30-15-19/h5-10,13-16,22H,11-12H2,1-3H3/t16-,22-,28-/m1/s1
InChIKeyXQZBUQMOEBBHLJ-ZCRVEVSISA-N
MW476.54 g/mol
LogP5.13
Rot. Bonds3

About (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685408) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID156685408
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4nc(C)no4)nn3-c3ccc(-c4cccnc4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C28H24N6O2/c1-16-22-12-11-21-24(27-31-17(2)33-36-27)32-34(26(21)28(22,3)14-23(29-4)25(16)35)20-9-7-18(8-10-20)19-6-5-13-30-15-19/h5-10,13-16,22H,11-12H2,1-3H3/t16-,22-,28-/m1/s1
InChIKeyXQZBUQMOEBBHLJ-ZCRVEVSISA-N
XLogP5.13
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one with MolForge

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Related Compounds

[5-[1-[(4-Pyrazol-1-ylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine
CID 42637208
N-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 70945072
(6aR,7R,10aS)-7,10a-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132074
1-(cyclopropylcarbonyl)-N-(4-methoxybenzyl)-3-methylpiperidine-3-carboxamide
CID 53018581
{3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}(2-pyridyl)methanone
CID 53018601
4-{3-[3-(2-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine-5-carbonyl}pyridine
CID 53018617
Methyl 4-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]amino}benzoate
CID 53018640
4-{3-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine-5-carbonyl}pyridine
CID 53018772
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 53018773
1-{3-[3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL}-2-(pyridin-3-YL)ethan-1-one
CID 53018782
1-{3-[3-(2-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL}-2-(pyridin-3-YL)ethan-1-one
CID 53018790
4-{3-[3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine-5-carbonyl}-N,N-dimethylaniline
CID 83273911

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685408) is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4nc(C)no4)nn3-c3ccc(-c4cccnc4)cc3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is XQZBUQMOEBBHLJ-ZCRVEVSISA-N. The full InChI is InChI=1S/C28H24N6O2/c1-16-22-12-11-21-24(27-31-17(2)33-36-27)32-34(26(21)28(22,3)14-23(29-4)25(16)35)20-9-7-18(8-10-20)19-6-5-13-30-15-19/h5-10,13-16,22H,11-12H2,1-3H3/t16-,22-,28-/m1/s1.
What are the key properties of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 476.54 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-pyridin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).