(11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C32H25N5O3S — CID 124531121

About (11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124531121) has the molecular formula C32H25N5O3S and a molecular weight of 559.65 g/mol. Its IUPAC name is (11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124531121
• Molecular Formula: C32H25N5O3S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.17
• IUPAC Name: (11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: Cc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1cccnc1
• InChI: InChI=1S/C32H25N5O3S/c1-19-15-23(20(2)35(19)25-10-6-14-33-18-25)17-28-31(38)36-30(22-8-5-9-24(16-22)37(39)40)27-13-12-21-7-3-4-11-26(21)29(27)34-32(36)41-28/h3-11,14-18,30H,12-13H2,1-2H3/b28-17-/t30-/m1/s1
• InChIKey: NWDUGPAACJNNSX-OBDCIHEFSA-N
• XLogP: 5.03
• TPSA: 95.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124531121) is (11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is Cc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1cccnc1.

What is the InChIKey of (11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is NWDUGPAACJNNSX-OBDCIHEFSA-N. The full InChI is InChI=1S/C32H25N5O3S/c1-19-15-23(20(2)35(19)25-10-6-14-33-18-25)17-28-31(38)36-30(22-8-5-9-24(16-22)37(39)40)27-13-12-21-7-3-4-11-26(21)29(27)34-32(36)41-28/h3-11,14-18,30H,12-13H2,1-2H3/b28-17-/t30-/m1/s1.

What are the key properties of (11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 559.65 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124531121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).