(3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one

C21H28N2O — CID 53311835

IUPAC(3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one
SMILESC[C@]12CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIInChI=1S/C21H28N2O/c1-20-8-7-18-16(4-3-14-11-15(24)12-21(14,18)2)17(20)5-6-19(20)23-10-9-22-13-23/h6,9-10,13-14,16-18H,3-5,7-8,11-12H2,1-2H3/t14-,16-,17-,18-,20-,21-/m0/s1
InChIKeyNZLBZGWISKVACG-QSEYQVHESA-N
MW324.47 g/mol
LogP4.56
Rot. Bonds1

About (3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one

(3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one (PubChem CID 53311835) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one.

Molecular Properties

Compound Name(3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one
PubChem CID53311835
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one
SMILESC[C@]12CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIInChI=1S/C21H28N2O/c1-20-8-7-18-16(4-3-14-11-15(24)12-21(14,18)2)17(20)5-6-19(20)23-10-9-22-13-23/h6,9-10,13-14,16-18H,3-5,7-8,11-12H2,1-2H3/t14-,16-,17-,18-,20-,21-/m0/s1
InChIKeyNZLBZGWISKVACG-QSEYQVHESA-N
XLogP4.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one?
The IUPAC name of (3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one (CID 53311835) is (3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one.
What is the SMILES notation for (3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one?
The canonical SMILES for (3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one is C[C@]12CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12.
What is the InChIKey of (3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one?
The InChIKey is NZLBZGWISKVACG-QSEYQVHESA-N. The full InChI is InChI=1S/C21H28N2O/c1-20-8-7-18-16(4-3-14-11-15(24)12-21(14,18)2)17(20)5-6-19(20)23-10-9-22-13-23/h6,9-10,13-14,16-18H,3-5,7-8,11-12H2,1-2H3/t14-,16-,17-,18-,20-,21-/m0/s1.
What are the key properties of (3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one?
(3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one has a molecular weight of 324.47 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aS,8aS,8bR,10aS)-6-imidazol-1-yl-3a,5a-dimethyl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one is sourced from PubChem (CID 53311835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).