(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C28H26N4O2 — CID 153485521

About (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 153485521) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 153485521
• Molecular Formula: C28H26N4O2
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.21
• IUPAC Name: (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C28H26N4O2/c1-16-21-12-11-20-25(28(21,2)15-23(29-3)24(16)33)31-26(32-27(20)34-17-7-6-8-17)19-13-14-30-22-10-5-4-9-18(19)22/h4-5,9-10,13-17,21H,6-8,11-12H2,1-2H3/t16-,21-,28-/m1/s1
• InChIKey: FLRWGWPRKILNNF-MOFFZTGCSA-N
• XLogP: 5.47
• TPSA: 69.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 153485521) is (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is FLRWGWPRKILNNF-MOFFZTGCSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-16-21-12-11-20-25(28(21,2)15-23(29-3)24(16)33)31-26(32-27(20)34-17-7-6-8-17)19-13-14-30-22-10-5-4-9-18(19)22/h4-5,9-10,13-17,21H,6-8,11-12H2,1-2H3/t16-,21-,28-/m1/s1.

What are the key properties of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 450.54 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153485521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).