11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

About 11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (PubChem CID 73147199) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

Molecular Properties

Compound Name	11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
PubChem CID	73147199
Molecular Formula	C27H25N3O4S
Molecular Weight	487.58 g/mol
Exact Mass	487.16
IUPAC Name	11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
SMILES	COc1ccc(N2C(=S)N(Cc3ccc(-c4ccccn4)cc3)C3C4OC(=O)C(CC4O)C32)cc1
InChI	InChI=1S/C27H25N3O4S/c1-33-19-11-9-18(10-12-19)30-23-20-14-22(31)25(34-26(20)32)24(23)29(27(30)35)15-16-5-7-17(8-6-16)21-4-2-3-13-28-21/h2-13,20,22-25,31H,14-15H2,1H3
InChIKey	KFXQLXNHYFWWGH-UHFFFAOYSA-N
XLogP	3.41
TPSA	75.13 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

The IUPAC name of 11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (CID 73147199) is 11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

What is the SMILES notation for 11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

The canonical SMILES for 11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is COc1ccc(N2C(=S)N(Cc3ccc(-c4ccccn4)cc3)C3C4OC(=O)C(CC4O)C32)cc1.

What is the InChIKey of 11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

The InChIKey is KFXQLXNHYFWWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-33-19-11-9-18(10-12-19)30-23-20-14-22(31)25(34-26(20)32)24(23)29(27(30)35)15-16-5-7-17(8-6-16)21-4-2-3-13-28-21/h2-13,20,22-25,31H,14-15H2,1H3.

What are the key properties of 11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?

11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one has a molecular weight of 487.58 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is sourced from PubChem (CID 73147199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).