N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

C35H34N4O4 — CID 95373448

About N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide (PubChem CID 95373448) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• PubChem CID: 95373448
• Molecular Formula: C35H34N4O4
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.26
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• SMILES: COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)NCCC5=CCCCC5)cc4)C(=O)N23)c1
• InChI: InChI=1S/C35H34N4O4/c1-43-26-11-7-10-24(20-26)32-31-28(27-12-5-6-13-29(27)37-31)21-30-34(41)38(35(42)39(30)32)25-16-14-23(15-17-25)33(40)36-19-18-22-8-3-2-4-9-22/h5-8,10-17,20,30,32,37H,2-4,9,18-19,21H2,1H3,(H,36,40)/t30-,32-/m0/s1
• InChIKey: CJXMSISUUUVHCS-CDZUIXILSA-N
• XLogP: 6.28
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide (CID 95373448) is N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide is COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)NCCC5=CCCCC5)cc4)C(=O)N23)c1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

The InChIKey is CJXMSISUUUVHCS-CDZUIXILSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-43-26-11-7-10-24(20-26)32-31-28(27-12-5-6-13-29(27)37-31)21-30-34(41)38(35(42)39(30)32)25-16-14-23(15-17-25)33(40)36-19-18-22-8-3-2-4-9-22/h5-8,10-17,20,30,32,37H,2-4,9,18-19,21H2,1H3,(H,36,40)/t30-,32-/m0/s1.

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide has a molecular weight of 574.68 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide is sourced from PubChem (CID 95373448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).