(15R,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C37H28N4O7 — CID 126056046

About (15R,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126056046) has the molecular formula C37H28N4O7 and a molecular weight of 640.65 g/mol. Its IUPAC name is (15R,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-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,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 126056046
• Molecular Formula: C37H28N4O7
• Molecular Weight: 640.65 g/mol
• Exact Mass: 640.20
• IUPAC Name: (15R,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N\N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O
• InChI: InChI=1S/C37H28N4O7/c1-48-27-14-17(41(46)47)10-13-26(27)39-33(42)31-28-20-6-2-4-8-24(20)37(32(31)36(39)45,25-9-5-3-7-21(25)28)16-38-40-34(43)29-18-11-12-19(23-15-22(18)23)30(29)35(40)44/h2-14,16,18-19,22-23,28-32H,15H2,1H3/b38-16-/t18-,19-,22-,23+,28?,29+,30+,31+,32-,37?/m0/s1
• InChIKey: ZJILYQFGWHUKOM-DZSXAULESA-N
• XLogP: 4.19
• TPSA: 139.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-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,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126056046) is (15R,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-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,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-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,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N\N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O.

What is the InChIKey of (15R,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-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 ZJILYQFGWHUKOM-DZSXAULESA-N. The full InChI is InChI=1S/C37H28N4O7/c1-48-27-14-17(41(46)47)10-13-26(27)39-33(42)31-28-20-6-2-4-8-24(20)37(32(31)36(39)45,25-9-5-3-7-21(25)28)16-38-40-34(43)29-18-11-12-19(23-15-22(18)23)30(29)35(40)44/h2-14,16,18-19,22-23,28-32H,15H2,1H3/b38-16-/t18-,19-,22-,23+,28?,29+,30+,31+,32-,37?/m0/s1.

What are the key properties of (15R,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-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 640.65 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19R)-1-[(Z)-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]-17-(2-methoxy-4-nitrophenyl)-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 126056046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).