methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

C28H22ClNO4 — CID 41299714

About methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (PubChem CID 41299714) has the molecular formula C28H22ClNO4 and a molecular weight of 471.94 g/mol. Its IUPAC name is methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
• PubChem CID: 41299714
• Molecular Formula: C28H22ClNO4
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.12
• IUPAC Name: methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
• SMILES: CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)OC)c3)C(=O)[C@H]12
• InChI: InChI=1S/C28H22ClNO4/c1-3-28-19-10-6-4-8-16(19)22(17-9-5-7-11-20(17)28)23-24(28)26(32)30(25(23)31)15-12-13-21(29)18(14-15)27(33)34-2/h4-14,22-24H,3H2,1-2H3/t22?,23-,24+,28?/m1/s1
• InChIKey: AJRZDGXCGOEGCX-WUIRLBBUSA-N
• XLogP: 5.09
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The IUPAC name of methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (CID 41299714) is methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

What is the SMILES notation for methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The canonical SMILES for methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)OC)c3)C(=O)[C@H]12.

What is the InChIKey of methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The InChIKey is AJRZDGXCGOEGCX-WUIRLBBUSA-N. The full InChI is InChI=1S/C28H22ClNO4/c1-3-28-19-10-6-4-8-16(19)22(17-9-5-7-11-20(17)28)23-24(28)26(32)30(25(23)31)15-12-13-21(29)18(14-15)27(33)34-2/h4-14,22-24H,3H2,1-2H3/t22?,23-,24+,28?/m1/s1.

What are the key properties of methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate has a molecular weight of 471.94 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[(15R,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is sourced from PubChem (CID 41299714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).