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

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

3-(cyclohexylmethyl)-11-hydroxy-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (PubChem CID 74714169) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-11-hydroxy-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	3-(cyclohexylmethyl)-11-hydroxy-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
PubChem CID	74714169
Molecular Formula	C27H31N3O3S
Molecular Weight	477.63 g/mol
Exact Mass	477.21
IUPAC Name	3-(cyclohexylmethyl)-11-hydroxy-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
SMILES	O=C1OC2C(O)CC1C1C2N(Cc2ccc(-c3ccccn3)cc2)C(=S)N1CC1CCCCC1
InChI	InChI=1S/C27H31N3O3S/c31-22-14-20-23-24(25(22)33-26(20)32)30(27(34)29(23)15-17-6-2-1-3-7-17)16-18-9-11-19(12-10-18)21-8-4-5-13-28-21/h4-5,8-13,17,20,22-25,31H,1-3,6-7,14-16H2
InChIKey	RBKWRUPXTTUXEH-UHFFFAOYSA-N
XLogP	3.77
TPSA	65.90 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-11-hydroxy-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 3-(cyclohexylmethyl)-11-hydroxy-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (CID 74714169) is 3-(cyclohexylmethyl)-11-hydroxy-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 3-(cyclohexylmethyl)-11-hydroxy-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 3-(cyclohexylmethyl)-11-hydroxy-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is O=C1OC2C(O)CC1C1C2N(Cc2ccc(-c3ccccn3)cc2)C(=S)N1CC1CCCCC1.

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

The InChIKey is RBKWRUPXTTUXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c31-22-14-20-23-24(25(22)33-26(20)32)30(27(34)29(23)15-17-6-2-1-3-7-17)16-18-9-11-19(12-10-18)21-8-4-5-13-28-21/h4-5,8-13,17,20,22-25,31H,1-3,6-7,14-16H2.

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

3-(cyclohexylmethyl)-11-hydroxy-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 477.63 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexylmethyl)-11-hydroxy-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 74714169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).