3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane

C51H53IN6O6 — CID 160570799

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane (PubChem CID 160570799) has the molecular formula C51H53IN6O6 and a molecular weight of 972.92 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane.

Molecular Properties

• Compound Name: 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane
• PubChem CID: 160570799
• Molecular Formula: C51H53IN6O6
• Molecular Weight: 972.92 g/mol
• Exact Mass: 972.31
• IUPAC Name: 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane
• SMILES: CI.COc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1.Cn1cc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)ccc1=O
• InChI: InChI=1S/2C25H25N3O3.CH3I/c1-27-14-16(10-11-23(27)30)12-17-13-20-24(19-7-3-2-6-18(17)19)26-15-28(25(20)31)21-8-4-5-9-22(21)29;1-31-23-11-10-16(14-26-23)12-17-13-20-24(19-7-3-2-6-18(17)19)27-15-28(25(20)30)21-8-4-5-9-22(21)29;1-2/h2*2-3,6-7,10-11,13-15,21-22,29H,4-5,8-9,12H2,1H3;1H3/t2*21-,22-;/m00./s1
• InChIKey: RANGTFFAGCUCRB-JINJTJOHSA-N
• XLogP: 8.39
• TPSA: 154.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.92
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane?

The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane (CID 160570799) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane.

What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane?

The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane is CI.COc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1.Cn1cc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)ccc1=O.

What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane?

The InChIKey is RANGTFFAGCUCRB-JINJTJOHSA-N. The full InChI is InChI=1S/2C25H25N3O3.CH3I/c1-27-14-16(10-11-23(27)30)12-17-13-20-24(19-7-3-2-6-18(17)19)26-15-28(25(20)31)21-8-4-5-9-22(21)29;1-31-23-11-10-16(14-26-23)12-17-13-20-24(19-7-3-2-6-18(17)19)27-15-28(25(20)30)21-8-4-5-9-22(21)29;1-2/h2*2-3,6-7,10-11,13-15,21-22,29H,4-5,8-9,12H2,1H3;1H3/t2*21-,22-;/m00./s1.

What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane?

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane has a molecular weight of 972.92 g/mol, XLogP of 8.39, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane is sourced from PubChem (CID 160570799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).