(5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

About (5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 1142665) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name	(5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID	1142665
Molecular Formula	C20H19N3O2S
Molecular Weight	365.46 g/mol
Exact Mass	365.12
IUPAC Name	(5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILES	CN1CCc2c(sc3c2C(=O)N[C@@H](c2c(O)ccc4ccccc24)N3)C1
InChI	InChI=1S/C20H19N3O2S/c1-23-9-8-13-15(10-23)26-20-17(13)19(25)21-18(22-20)16-12-5-3-2-4-11(12)6-7-14(16)24/h2-7,18,22,24H,8-10H2,1H3,(H,21,25)/t18-/m1/s1
InChIKey	UBOSRLIIGDVAMP-GOSISDBHSA-N
XLogP	3.45
TPSA	64.60 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	1
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.46
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
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)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 1142665) is (5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for (5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)N[C@@H](c2c(O)ccc4ccccc24)N3)C1.

What is the InChIKey of (5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is UBOSRLIIGDVAMP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-23-9-8-13-15(10-23)26-20-17(13)19(25)21-18(22-20)16-12-5-3-2-4-11(12)6-7-14(16)24/h2-7,18,22,24H,8-10H2,1H3,(H,21,25)/t18-/m1/s1.

What are the key properties of (5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 365.46 g/mol, XLogP of 3.45, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(2-hydroxynaphthalen-1-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 1142665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).