(1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione

C31H38N4O4 — CID 157013556

About (1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione

(1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione (PubChem CID 157013556) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is (1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione.

Molecular Properties

• Compound Name: (1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
• PubChem CID: 157013556
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: (1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
• SMILES: C[C@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4ccccc4)C3)CN2C1=O
• InChI: InChI=1S/C31H38N4O4/c1-21-30(38)35-19-23-17-25(20-34(18-23)31(39)24-11-6-3-7-12-24)27(35)13-8-14-28(36)33-26(29(37)32-21)16-15-22-9-4-2-5-10-22/h2-7,9-12,21,23,25-27H,8,13-20H2,1H3,(H,32,37)(H,33,36)/t21-,23+,25-,26+,27+/m1/s1
• InChIKey: ICZRXDOCEJMPRV-WEVICVSQSA-N
• XLogP: 2.78
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?

The IUPAC name of (1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione (CID 157013556) is (1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione.

What is the SMILES notation for (1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?

The canonical SMILES for (1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione is C[C@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4ccccc4)C3)CN2C1=O.

What is the InChIKey of (1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?

The InChIKey is ICZRXDOCEJMPRV-WEVICVSQSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-21-30(38)35-19-23-17-25(20-34(18-23)31(39)24-11-6-3-7-12-24)27(35)13-8-14-28(36)33-26(29(37)32-21)16-15-22-9-4-2-5-10-22/h2-7,9-12,21,23,25-27H,8,13-20H2,1H3,(H,32,37)(H,33,36)/t21-,23+,25-,26+,27+/m1/s1.

What are the key properties of (1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?

(1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione has a molecular weight of 530.67 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione is sourced from PubChem (CID 157013556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).