(15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C34H23ClN4O6 — CID 126148050

About (15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126148050) has the molecular formula C34H23ClN4O6 and a molecular weight of 619.03 g/mol. Its IUPAC name is (15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 126148050
• Molecular Formula: C34H23ClN4O6
• Molecular Weight: 619.03 g/mol
• Exact Mass: 618.13
• IUPAC Name: (15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1/N=C\C13c4ccccc4C(c4ccccc41)[C@@H]1C(=O)N(c4ccc(Cl)cc4[N+](=O)[O-])C(=O)[C@H]13)[C@H]1C=C[C@H]2C1
• InChI: InChI=1S/C34H23ClN4O6/c35-18-11-12-23(24(14-18)39(44)45)37-30(40)28-27-19-5-1-3-7-21(19)34(29(28)33(37)43,22-8-4-2-6-20(22)27)15-36-38-31(41)25-16-9-10-17(13-16)26(25)32(38)42/h1-12,14-17,25-29H,13H2/b36-15-/t16-,17-,25-,26+,27?,28-,29-,34?/m0/s1
• InChIKey: BOGNYOPTBNGYNU-LBQNXBARSA-N
• XLogP: 4.59
• TPSA: 130.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.03
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126148050) is (15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2[C@H](C(=O)N1/N=C\C13c4ccccc4C(c4ccccc41)[C@@H]1C(=O)N(c4ccc(Cl)cc4[N+](=O)[O-])C(=O)[C@H]13)[C@H]1C=C[C@H]2C1.

What is the InChIKey of (15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is BOGNYOPTBNGYNU-LBQNXBARSA-N. The full InChI is InChI=1S/C34H23ClN4O6/c35-18-11-12-23(24(14-18)39(44)45)37-30(40)28-27-19-5-1-3-7-21(19)34(29(28)33(37)43,22-8-4-2-6-20(22)27)15-36-38-31(41)25-16-9-10-17(13-16)26(25)32(38)42/h1-12,14-17,25-29H,13H2/b36-15-/t16-,17-,25-,26+,27?,28-,29-,34?/m0/s1.

What are the key properties of (15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 619.03 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-17-(4-chloro-2-nitrophenyl)-1-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 126148050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).