(5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

About (5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7282301) has the molecular formula C23H24N3O3S+ and a molecular weight of 422.53 g/mol. Its IUPAC name is (5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name	(5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID	7282301
Molecular Formula	C23H24N3O3S+
Molecular Weight	422.53 g/mol
Exact Mass	422.15
IUPAC Name	(5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILES	COc1cccc([C@@H]2NC(=O)c3c(sc4c3CC[NH+](Cc3ccccc3)C4)N2)c1O
InChI	InChI=1S/C23H23N3O3S/c1-29-17-9-5-8-16(20(17)27)21-24-22(28)19-15-10-11-26(12-14-6-3-2-4-7-14)13-18(15)30-23(19)25-21/h2-9,21,25,27H,10-13H2,1H3,(H,24,28)/p+1/t21-/m1/s1
InChIKey	RRAKCUCBSPMMDC-OAQYLSRUSA-O
XLogP	2.46
TPSA	75.03 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7282301) is (5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for (5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1cccc([C@@H]2NC(=O)c3c(sc4c3CC[NH+](Cc3ccccc3)C4)N2)c1O.

What is the InChIKey of (5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is RRAKCUCBSPMMDC-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H23N3O3S/c1-29-17-9-5-8-16(20(17)27)21-24-22(28)19-15-10-11-26(12-14-6-3-2-4-7-14)13-18(15)30-23(19)25-21/h2-9,21,25,27H,10-13H2,1H3,(H,24,28)/p+1/t21-/m1/s1.

What are the key properties of (5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 422.53 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-11-benzyl-5-(2-hydroxy-3-methoxyphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7282301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).