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

C33H33ClN4O4 — CID 95374229

About N-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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 95374229) has the molecular formula C33H33ClN4O4 and a molecular weight of 585.10 g/mol. Its IUPAC name is N-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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: 95374229
• Molecular Formula: C33H33ClN4O4
• Molecular Weight: 585.10 g/mol
• Exact Mass: 584.22
• IUPAC Name: N-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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: CCCCOCCCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O
• InChI: InChI=1S/C33H33ClN4O4/c1-2-3-17-42-18-9-16-35-31(39)24-13-5-7-15-27(24)38-32(40)28-20-25-23-12-4-6-14-26(23)36-29(25)30(37(28)33(38)41)21-10-8-11-22(34)19-21/h4-8,10-15,19,28,30,36H,2-3,9,16-18,20H2,1H3,(H,35,39)/t28-,30+/m0/s1
• InChIKey: NAUKOAGBQRDDKX-MFMCTBQISA-N
• XLogP: 6.24
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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 95374229) is N-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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 CCCCOCCCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O.

What is the InChIKey of N-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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 NAUKOAGBQRDDKX-MFMCTBQISA-N. The full InChI is InChI=1S/C33H33ClN4O4/c1-2-3-17-42-18-9-16-35-31(39)24-13-5-7-15-27(24)38-32(40)28-20-25-23-12-4-6-14-26(23)36-29(25)30(37(28)33(38)41)21-10-8-11-22(34)19-21/h4-8,10-15,19,28,30,36H,2-3,9,16-18,20H2,1H3,(H,35,39)/t28-,30+/m0/s1.

What are the key properties of N-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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 585.10 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-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 95374229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).