(E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid

C31H33N3O3 — CID 118367947

About (E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 118367947) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is (E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 118367947
• Molecular Formula: C31H33N3O3
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.25
• IUPAC Name: (E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)NCCN4)cc2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C31H33N3O3/c35-30(36)16-11-22-5-4-8-27(19-22)34(31(37)25-6-2-1-3-7-25)21-23-9-12-24(13-10-23)26-14-15-28-29(20-26)33-18-17-32-28/h4-5,8-16,19-20,25,32-33H,1-3,6-7,17-18,21H2,(H,35,36)/b16-11+
• InChIKey: UIUKTAYVDPKFLG-LFIBNONCSA-N
• XLogP: 6.40
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid (CID 118367947) is (E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)NCCN4)cc2)C(=O)C2CCCCC2)c1.

What is the InChIKey of (E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is UIUKTAYVDPKFLG-LFIBNONCSA-N. The full InChI is InChI=1S/C31H33N3O3/c35-30(36)16-11-22-5-4-8-27(19-22)34(31(37)25-6-2-1-3-7-25)21-23-9-12-24(13-10-23)26-14-15-28-29(20-26)33-18-17-32-28/h4-5,8-16,19-20,25,32-33H,1-3,6-7,17-18,21H2,(H,35,36)/b16-11+.

What are the key properties of (E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 495.62 g/mol, XLogP of 6.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[cyclohexanecarbonyl-[[4-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118367947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).