methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

C26H21ClN4O4S — CID 51622081

About methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (PubChem CID 51622081) has the molecular formula C26H21ClN4O4S and a molecular weight of 521.00 g/mol. Its IUPAC name is methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
• PubChem CID: 51622081
• Molecular Formula: C26H21ClN4O4S
• Molecular Weight: 521.00 g/mol
• Exact Mass: 520.10
• IUPAC Name: methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
• SMILES: COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n12
• InChI: InChI=1S/C26H21ClN4O4S/c1-14-17(22(27)31(29-14)15-9-5-4-6-10-15)13-19-23(32)30-21-16-11-7-8-12-18(16)35-26(2,28-25(30)36-19)20(21)24(33)34-3/h4-13,20-21H,1-3H3/b19-13-/t20-,21-,26+/m0/s1
• InChIKey: UOKSJPPSPIZYBA-CVSVFDKQSA-N
• XLogP: 3.01
• TPSA: 87.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.00
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?

The IUPAC name of methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (CID 51622081) is methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.

What is the SMILES notation for methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?

The canonical SMILES for methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n12.

What is the InChIKey of methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?

The InChIKey is UOKSJPPSPIZYBA-CVSVFDKQSA-N. The full InChI is InChI=1S/C26H21ClN4O4S/c1-14-17(22(27)31(29-14)15-9-5-4-6-10-15)13-19-23(32)30-21-16-11-7-8-12-18(16)35-26(2,28-25(30)36-19)20(21)24(33)34-3/h4-13,20-21H,1-3H3/b19-13-/t20-,21-,26+/m0/s1.

What are the key properties of methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?

methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate has a molecular weight of 521.00 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is sourced from PubChem (CID 51622081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).