(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C17H20N4O — CID 88858856

IUPAC(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(NC)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C17H20N4O/c1-9-12-7-6-11-15(20-10(2)21-16(11)19-5)17(12,3)8-13(18-4)14(9)22/h8-9,12H,6-7H2,1-3,5H3,(H,19,20,21)/t9-,12-,17-/m0/s1
InChIKeyDJVMBUPFOINUQC-OVSFNBESSA-N
MW296.37 g/mol
LogP2.67
Rot. Bonds1

About (6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 88858856) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is (6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID88858856
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(NC)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C17H20N4O/c1-9-12-7-6-11-15(20-10(2)21-16(11)19-5)17(12,3)8-13(18-4)14(9)22/h8-9,12H,6-7H2,1-3,5H3,(H,19,20,21)/t9-,12-,17-/m0/s1
InChIKeyDJVMBUPFOINUQC-OVSFNBESSA-N
XLogP2.67
TPSA59.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 88858856) is (6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(NC)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The InChIKey is DJVMBUPFOINUQC-OVSFNBESSA-N. The full InChI is InChI=1S/C17H20N4O/c1-9-12-7-6-11-15(20-10(2)21-16(11)19-5)17(12,3)8-13(18-4)14(9)22/h8-9,12H,6-7H2,1-3,5H3,(H,19,20,21)/t9-,12-,17-/m0/s1.
What are the key properties of (6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 296.37 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-4-(methylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 88858856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).