(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

C19H24N4O3 — CID 88858980

IUPAC(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
SMILESCc1nnc(-c2c3c(nn2C)[C@@]2(C)CC(C=O)C(=O)C(C)(C)[C@@H]2CC3)o1
InChIInChI=1S/C19H24N4O3/c1-10-20-21-17(26-10)14-12-6-7-13-18(2,3)16(25)11(9-24)8-19(13,4)15(12)22-23(14)5/h9,11,13H,6-8H2,1-5H3/t11?,13-,19-/m0/s1
InChIKeyWCVJKFVCQZYDJZ-SLXDHHJASA-N
MW356.43 g/mol
LogP2.41
Rot. Bonds2

About (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

(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 (PubChem CID 88858980) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88858980
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(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
SMILESCc1nnc(-c2c3c(nn2C)[C@@]2(C)CC(C=O)C(=O)C(C)(C)[C@@H]2CC3)o1
InChIInChI=1S/C19H24N4O3/c1-10-20-21-17(26-10)14-12-6-7-13-18(2,3)16(25)11(9-24)8-19(13,4)15(12)22-23(14)5/h9,11,13H,6-8H2,1-5H3/t11?,13-,19-/m0/s1
InChIKeyWCVJKFVCQZYDJZ-SLXDHHJASA-N
XLogP2.41
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc(-c2c3c(nn2C)[C@@]2(C)CC(C=O)C(=O)C(C)(C)[C@@H]2CC3)o1.
What is the InChIKey of (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?
The InChIKey is WCVJKFVCQZYDJZ-SLXDHHJASA-N. The full InChI is InChI=1S/C19H24N4O3/c1-10-20-21-17(26-10)14-12-6-7-13-18(2,3)16(25)11(9-24)8-19(13,4)15(12)22-23(14)5/h9,11,13H,6-8H2,1-5H3/t11?,13-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 356.43 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88858980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).