[4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate

C29H27N3O4S — CID 26875785

IUPAC[4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate
SMILESCCN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)c(OC)c2)N3)C1
InChIInChI=1S/C29H27N3O4S/c1-3-32-14-13-21-24(16-32)37-28-25(21)27(33)30-26(31-28)18-11-12-22(23(15-18)35-2)36-29(34)20-10-6-8-17-7-4-5-9-19(17)20/h4-12,15,26,31H,3,13-14,16H2,1-2H3,(H,30,33)/t26-/m1/s1
InChIKeyHGTFWVYNDIUXQM-AREMUKBSSA-N
MW513.62 g/mol
LogP5.36
Rot. Bonds5

About [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate

[4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate (PubChem CID 26875785) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate
PubChem CID26875785
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Name[4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate
SMILESCCN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)c(OC)c2)N3)C1
InChIInChI=1S/C29H27N3O4S/c1-3-32-14-13-21-24(16-32)37-28-25(21)27(33)30-26(31-28)18-11-12-22(23(15-18)35-2)36-29(34)20-10-6-8-17-7-4-5-9-19(17)20/h4-12,15,26,31H,3,13-14,16H2,1-2H3,(H,30,33)/t26-/m1/s1
InChIKeyHGTFWVYNDIUXQM-AREMUKBSSA-N
XLogP5.36
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate (CID 26875785) is [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate is CCN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4cccc5ccccc45)c(OC)c2)N3)C1.
What is the InChIKey of [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate?
The InChIKey is HGTFWVYNDIUXQM-AREMUKBSSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-3-32-14-13-21-24(16-32)37-28-25(21)27(33)30-26(31-28)18-11-12-22(23(15-18)35-2)36-29(34)20-10-6-8-17-7-4-5-9-19(17)20/h4-12,15,26,31H,3,13-14,16H2,1-2H3,(H,30,33)/t26-/m1/s1.
What are the key properties of [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate?
[4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 26875785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).