(6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C26H20Cl2N4O — CID 153485661

About (6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 153485661) has the molecular formula C26H20Cl2N4O and a molecular weight of 475.38 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 153485661
• Molecular Formula: C26H20Cl2N4O
• Molecular Weight: 475.38 g/mol
• Exact Mass: 474.10
• IUPAC Name: (6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccc(Cl)c(Cl)c4)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C26H20Cl2N4O/c1-14-18-6-5-17-22(16-4-7-19(27)20(28)12-16)31-25(15-8-10-30-11-9-15)32-24(17)26(18,2)13-21(29-3)23(14)33/h4,7-14,18H,5-6H2,1-2H3/t14-,18-,26-/m1/s1
• InChIKey: YFOMPGNTRJNFMI-LNMHWPHBSA-N
• XLogP: 6.35
• TPSA: 60.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.38
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 153485661) is (6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccc(Cl)c(Cl)c4)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is YFOMPGNTRJNFMI-LNMHWPHBSA-N. The full InChI is InChI=1S/C26H20Cl2N4O/c1-14-18-6-5-17-22(16-4-7-19(27)20(28)12-16)31-25(15-8-10-30-11-9-15)32-24(17)26(18,2)13-21(29-3)23(14)33/h4,7-14,18H,5-6H2,1-2H3/t14-,18-,26-/m1/s1.

What are the key properties of (6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 475.38 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-4-(3,4-dichlorophenyl)-9-isocyano-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153485661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).