N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

C29H30N4O3 — CID 6571371

About N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide (PubChem CID 6571371) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• PubChem CID: 6571371
• Molecular Formula: C29H30N4O3
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.23
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• SMILES: C[C@]12C(=O)N(c3ccccc3C(=O)NCCC3=CCCCC3)C(=O)N1CCc1c2[nH]c2ccccc12
• InChI: InChI=1S/C29H30N4O3/c1-29-25-21(20-11-5-7-13-23(20)31-25)16-18-32(29)28(36)33(27(29)35)24-14-8-6-12-22(24)26(34)30-17-15-19-9-3-2-4-10-19/h5-9,11-14,31H,2-4,10,15-18H2,1H3,(H,30,34)/t29-/m0/s1
• InChIKey: NWQHUOHAWSYDSB-LJAQVGFWSA-N
• XLogP: 5.03
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide (CID 6571371) is N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide is C[C@]12C(=O)N(c3ccccc3C(=O)NCCC3=CCCCC3)C(=O)N1CCc1c2[nH]c2ccccc12.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide?

The InChIKey is NWQHUOHAWSYDSB-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-29-25-21(20-11-5-7-13-23(20)31-25)16-18-32(29)28(36)33(27(29)35)24-14-8-6-12-22(24)26(34)30-17-15-19-9-3-2-4-10-19/h5-9,11-14,31H,2-4,10,15-18H2,1H3,(H,30,34)/t29-/m0/s1.

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide?

N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide has a molecular weight of 482.58 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide is sourced from PubChem (CID 6571371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).