ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate

C30H22N2O5 — CID 98121547

About ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate

ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate (PubChem CID 98121547) has the molecular formula C30H22N2O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate
• PubChem CID: 98121547
• Molecular Formula: C30H22N2O5
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.15
• IUPAC Name: ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate
• SMILES: CCOC(=O)/C(C#N)=C(/O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C30H22N2O5/c1-2-37-30(36)22(15-31)27(33)16-11-13-17(14-12-16)32-28(34)25-23-18-7-3-4-8-19(18)24(26(25)29(32)35)21-10-6-5-9-20(21)23/h3-14,23-26,33H,2H2,1H3/b27-22+/t23?,24?,25-,26-/m0/s1
• InChIKey: LLXYQOQESHNDOF-LWVYLYLDSA-N
• XLogP: 4.44
• TPSA: 107.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate?

The IUPAC name of ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate (CID 98121547) is ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate.

What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate?

The canonical SMILES for ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate is CCOC(=O)/C(C#N)=C(/O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1.

What is the InChIKey of ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate?

The InChIKey is LLXYQOQESHNDOF-LWVYLYLDSA-N. The full InChI is InChI=1S/C30H22N2O5/c1-2-37-30(36)22(15-31)27(33)16-11-13-17(14-12-16)32-28(34)25-23-18-7-3-4-8-19(18)24(26(25)29(32)35)21-10-6-5-9-20(21)23/h3-14,23-26,33H,2H2,1H3/b27-22+/t23?,24?,25-,26-/m0/s1.

What are the key properties of ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate?

ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate has a molecular weight of 490.52 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 98121547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).