[4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C31H22N4O7 — CID 1371640

About [4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 1371640) has the molecular formula C31H22N4O7 and a molecular weight of 562.54 g/mol. Its IUPAC name is [4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 1371640
• Molecular Formula: C31H22N4O7
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.15
• IUPAC Name: [4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc1)C1=C(N2)c2ccccc2C1=O
• InChI: InChI=1S/C31H22N4O7/c1-33-29-26(30(38)34(2)31(33)39)24(25-27(32-29)21-5-3-4-6-22(21)28(25)37)18-10-14-20(15-11-18)42-23(36)16-9-17-7-12-19(13-8-17)35(40)41/h3-16,24,32H,1-2H3/b16-9+/t24-/m0/s1
• InChIKey: PDESTUDWFLPLCN-OMHSXHNCSA-N
• XLogP: 3.78
• TPSA: 142.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 1371640) is [4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The canonical SMILES for [4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc1)C1=C(N2)c2ccccc2C1=O.

What is the InChIKey of [4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The InChIKey is PDESTUDWFLPLCN-OMHSXHNCSA-N. The full InChI is InChI=1S/C31H22N4O7/c1-33-29-26(30(38)34(2)31(33)39)24(25-27(32-29)21-5-3-4-6-22(21)28(25)37)18-10-14-20(15-11-18)42-23(36)16-9-17-7-12-19(13-8-17)35(40)41/h3-16,24,32H,1-2H3/b16-9+/t24-/m0/s1.

What are the key properties of [4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

[4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 562.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 1371640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).