(E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

C30H32N4O5 — CID 130264150

About (E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 130264150) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is (E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
• PubChem CID: 130264150
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: (E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
• SMILES: CN1C(=O)C2CN(Cc3c2c2ccccc2n3CCc2cccc(/C=C/C(=O)NOC3CCCCO3)c2)C1=O
• InChI: InChI=1S/C30H32N4O5/c1-32-29(36)23-18-33(30(32)37)19-25-28(23)22-9-2-3-10-24(22)34(25)15-14-21-8-6-7-20(17-21)12-13-26(35)31-39-27-11-4-5-16-38-27/h2-3,6-10,12-13,17,23,27H,4-5,11,14-16,18-19H2,1H3,(H,31,35)/b13-12+
• InChIKey: XHXJDBCVKMLTSE-OUKQBFOZSA-N
• XLogP: 3.96
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

The IUPAC name of (E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 130264150) is (E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

The canonical SMILES for (E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is CN1C(=O)C2CN(Cc3c2c2ccccc2n3CCc2cccc(/C=C/C(=O)NOC3CCCCO3)c2)C1=O.

What is the InChIKey of (E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

The InChIKey is XHXJDBCVKMLTSE-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-32-29(36)23-18-33(30(32)37)19-25-28(23)22-9-2-3-10-24(22)34(25)15-14-21-8-6-7-20(17-21)12-13-26(35)31-39-27-11-4-5-16-38-27/h2-3,6-10,12-13,17,23,27H,4-5,11,14-16,18-19H2,1H3,(H,31,35)/b13-12+.

What are the key properties of (E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

(E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 528.61 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 130264150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).