(7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione

C31H42N4O4 — CID 70329209

About (7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione

(7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione (PubChem CID 70329209) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is (7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione.

Molecular Properties

• Compound Name: (7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
• PubChem CID: 70329209
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: (7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
• SMILES: CCC[C@@H]1NCC2CCc3cccc(c3O2)CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C31H42N4O4/c1-4-10-26-31(38)35(3)21(2)29(36)34-27(19-22-11-6-5-7-12-22)30(37)32-18-9-15-23-13-8-14-24-16-17-25(20-33-26)39-28(23)24/h5-8,11-14,21,25-27,33H,4,9-10,15-20H2,1-3H3,(H,32,37)(H,34,36)/t21-,25?,26+,27-/m1/s1
• InChIKey: BKBGXNODZRLDBU-JQXFEWAVSA-N
• XLogP: 2.78
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione?

The IUPAC name of (7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione (CID 70329209) is (7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione.

What is the SMILES notation for (7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione?

The canonical SMILES for (7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione is CCC[C@@H]1NCC2CCc3cccc(c3O2)CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of (7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione?

The InChIKey is BKBGXNODZRLDBU-JQXFEWAVSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-4-10-26-31(38)35(3)21(2)29(36)34-27(19-22-11-6-5-7-12-22)30(37)32-18-9-15-23-13-8-14-24-16-17-25(20-33-26)39-28(23)24/h5-8,11-14,21,25-27,33H,4,9-10,15-20H2,1-3H3,(H,32,37)(H,34,36)/t21-,25?,26+,27-/m1/s1.

What are the key properties of (7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione?

(7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione has a molecular weight of 534.70 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione is sourced from PubChem (CID 70329209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).