2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide

C33H22Cl2N4O6 — CID 126054680

About 2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide

2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide (PubChem CID 126054680) has the molecular formula C33H22Cl2N4O6 and a molecular weight of 641.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide
• PubChem CID: 126054680
• Molecular Formula: C33H22Cl2N4O6
• Molecular Weight: 641.47 g/mol
• Exact Mass: 640.09
• IUPAC Name: 2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide
• SMILES: COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)c4ccc(Cl)cc4Cl)(c4ccccc43)[C@H]2C1=O
• InChI: InChI=1S/C33H22Cl2N4O6/c1-45-26-15-18(39(43)44)11-13-25(26)38-31(41)28-27-19-6-2-4-8-22(19)33(29(28)32(38)42,23-9-5-3-7-20(23)27)16-36-37-30(40)21-12-10-17(34)14-24(21)35/h2-16,27-29H,1H3,(H,37,40)/b36-16-/t27?,28-,29+,33?/m0/s1
• InChIKey: NXWUIZGCTSVGLI-KILAKNGFSA-N
• XLogP: 5.88
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.47
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The IUPAC name of 2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide (CID 126054680) is 2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide is COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)c4ccc(Cl)cc4Cl)(c4ccccc43)[C@H]2C1=O.

What is the InChIKey of 2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The InChIKey is NXWUIZGCTSVGLI-KILAKNGFSA-N. The full InChI is InChI=1S/C33H22Cl2N4O6/c1-45-26-15-18(39(43)44)11-13-25(26)38-31(41)28-27-19-6-2-4-8-22(19)33(29(28)32(38)42,23-9-5-3-7-20(23)27)16-36-37-30(40)21-12-10-17(34)14-24(21)35/h2-16,27-29H,1H3,(H,37,40)/b36-16-/t27?,28-,29+,33?/m0/s1.

What are the key properties of 2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide has a molecular weight of 641.47 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(Z)-[(15S,19S)-17-(2-methoxy-4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 126054680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).