N-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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

C34H27ClN4O4 — CID 95374281

About N-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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 95374281) has the molecular formula C34H27ClN4O4 and a molecular weight of 591.07 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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: 95374281
• Molecular Formula: C34H27ClN4O4
• Molecular Weight: 591.07 g/mol
• Exact Mass: 590.17
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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: COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCc4ccc(Cl)cc4)C(=O)N23)cc1
• InChI: InChI=1S/C34H27ClN4O4/c1-43-23-16-12-21(13-17-23)31-30-26(24-6-2-4-8-27(24)37-30)18-29-33(41)39(34(42)38(29)31)28-9-5-3-7-25(28)32(40)36-19-20-10-14-22(35)15-11-20/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31-/m0/s1
• InChIKey: ODFUHRRGYIPWJP-SMCANUKXSA-N
• XLogP: 6.24
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.07
LogP ≤ 5	6.24
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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 95374281) is N-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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 COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCc4ccc(Cl)cc4)C(=O)N23)cc1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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 ODFUHRRGYIPWJP-SMCANUKXSA-N. The full InChI is InChI=1S/C34H27ClN4O4/c1-43-23-16-12-21(13-17-23)31-30-26(24-6-2-4-8-27(24)37-30)18-29-33(41)39(34(42)38(29)31)28-9-5-3-7-25(28)32(40)36-19-20-10-14-22(35)15-11-20/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31-/m0/s1.

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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 591.07 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-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 95374281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).