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

C30H39N5O3 — CID 157013447

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

(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione (PubChem CID 157013447) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione.

Molecular Properties

• Compound Name: (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
• PubChem CID: 157013447
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-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(Cc4ccccn4)C3)CN2C1=O
• InChI: InChI=1S/C30H39N5O3/c1-21-30(38)35-18-23-16-24(19-34(17-23)20-25-10-5-6-15-31-25)27(35)11-7-12-28(36)33-26(29(37)32-21)14-13-22-8-3-2-4-9-22/h2-6,8-10,15,21,23-24,26-27H,7,11-14,16-20H2,1H3,(H,32,37)(H,33,36)/t21-,23+,24-,26+,27+/m1/s1
• InChIKey: VRFHFCMMFWSBOB-HWFPEDPKSA-N
• XLogP: 2.54
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione (CID 157013447) is (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-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)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?

The canonical SMILES for (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-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(Cc4ccccn4)C3)CN2C1=O.

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

The InChIKey is VRFHFCMMFWSBOB-HWFPEDPKSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-21-30(38)35-18-23-16-24(19-34(17-23)20-25-10-5-6-15-31-25)27(35)11-7-12-28(36)33-26(29(37)32-21)14-13-22-8-3-2-4-9-22/h2-6,8-10,15,21,23-24,26-27H,7,11-14,16-20H2,1H3,(H,32,37)(H,33,36)/t21-,23+,24-,26+,27+/m1/s1.

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

(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione has a molecular weight of 517.67 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione is sourced from PubChem (CID 157013447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).