2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol

C25H26ClN3O — CID 91036375

About 2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol

2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol (PubChem CID 91036375) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is 2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol
• PubChem CID: 91036375
• Molecular Formula: C25H26ClN3O
• Molecular Weight: 419.96 g/mol
• Exact Mass: 419.18
• IUPAC Name: 2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol
• SMILES: CC1=Nc2c(cc(Cc3ccc(Cl)nc3)c3ccccc23)CN1C1CCCCC1O
• InChI: InChI=1S/C25H26ClN3O/c1-16-28-25-19(15-29(16)22-8-4-5-9-23(22)30)13-18(20-6-2-3-7-21(20)25)12-17-10-11-24(26)27-14-17/h2-3,6-7,10-11,13-14,22-23,30H,4-5,8-9,12,15H2,1H3
• InChIKey: RHDHOTARVRXOTM-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.96
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol?

The IUPAC name of 2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol (CID 91036375) is 2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol.

What is the SMILES notation for 2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol?

The canonical SMILES for 2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol is CC1=Nc2c(cc(Cc3ccc(Cl)nc3)c3ccccc23)CN1C1CCCCC1O.

What is the InChIKey of 2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol?

The InChIKey is RHDHOTARVRXOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O/c1-16-28-25-19(15-29(16)22-8-4-5-9-23(22)30)13-18(20-6-2-3-7-21(20)25)12-17-10-11-24(26)27-14-17/h2-3,6-7,10-11,13-14,22-23,30H,4-5,8-9,12,15H2,1H3.

What are the key properties of 2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol?

2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol has a molecular weight of 419.96 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 91036375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).