(1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

C28H27N5O3S — CID 98223847

About (1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

(1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (PubChem CID 98223847) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is (1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: (1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
• PubChem CID: 98223847
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: (1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
• SMILES: CCn1ncc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2C)c1C
• InChI: InChI=1S/C28H27N5O3S/c1-5-32-17(3)18(15-29-32)14-22-26(35)33-24-19-11-7-9-13-21(19)36-28(4,31-27(33)37-22)23(24)25(34)30-20-12-8-6-10-16(20)2/h6-15,23-24H,5H2,1-4H3,(H,30,34)/b22-14+/t23-,24-,28-/m0/s1
• InChIKey: BPOUFZVDYHXYGV-MCOQINIFSA-N
• XLogP: 3.16
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

The IUPAC name of (1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (CID 98223847) is (1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

What is the SMILES notation for (1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

The canonical SMILES for (1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is CCn1ncc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2C)c1C.

What is the InChIKey of (1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

The InChIKey is BPOUFZVDYHXYGV-MCOQINIFSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-5-32-17(3)18(15-29-32)14-22-26(35)33-24-19-11-7-9-13-21(19)36-28(4,31-27(33)37-22)23(24)25(34)30-20-12-8-6-10-16(20)2/h6-15,23-24H,5H2,1-4H3,(H,30,34)/b22-14+/t23-,24-,28-/m0/s1.

What are the key properties of (1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

(1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is sourced from PubChem (CID 98223847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).