8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one

C25H25N3O2S — CID 54767174

IUPAC8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one
SMILESCSc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)ccc3c3ncccc23)cn1
InChIInChI=1S/C25H25N3O2S/c1-31-23-9-8-16(15-27-23)13-17-14-20-19(24-18(17)5-4-11-26-24)10-12-28(25(20)30)21-6-2-3-7-22(21)29/h4-5,8-12,14-15,21-22,29H,2-3,6-7,13H2,1H3/t21-,22-/m0/s1
InChIKeyAIRTYSPZEGVMHA-VXKWHMMOSA-N
MW431.56 g/mol
LogP4.73
Rot. Bonds4

About 8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one

8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one (PubChem CID 54767174) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one.

Molecular Properties

Compound Name8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one
PubChem CID54767174
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one
SMILESCSc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)ccc3c3ncccc23)cn1
InChIInChI=1S/C25H25N3O2S/c1-31-23-9-8-16(15-27-23)13-17-14-20-19(24-18(17)5-4-11-26-24)10-12-28(25(20)30)21-6-2-3-7-22(21)29/h4-5,8-12,14-15,21-22,29H,2-3,6-7,13H2,1H3/t21-,22-/m0/s1
InChIKeyAIRTYSPZEGVMHA-VXKWHMMOSA-N
XLogP4.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one?
The IUPAC name of 8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one (CID 54767174) is 8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one.
What is the SMILES notation for 8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one?
The canonical SMILES for 8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one is CSc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)ccc3c3ncccc23)cn1.
What is the InChIKey of 8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one?
The InChIKey is AIRTYSPZEGVMHA-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-31-23-9-8-16(15-27-23)13-17-14-20-19(24-18(17)5-4-11-26-24)10-12-28(25(20)30)21-6-2-3-7-22(21)29/h4-5,8-12,14-15,21-22,29H,2-3,6-7,13H2,1H3/t21-,22-/m0/s1.
What are the key properties of 8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one?
8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one has a molecular weight of 431.56 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,8-phenanthrolin-7-one is sourced from PubChem (CID 54767174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).