(14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C29H36N6O5 — CID 135090204

About (14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 135090204) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is (14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

• Compound Name: (14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• PubChem CID: 135090204
• Molecular Formula: C29H36N6O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.27
• IUPAC Name: (14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• SMILES: Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)COCc1ccccc1)CCCNC(=O)[C@@H](C)NC2=O
• InChI: InChI=1S/C29H36N6O5/c1-21-10-11-25-26(16-21)40-15-7-14-35-18-24(32-33-35)17-34(13-6-12-30-28(37)22(2)31-29(25)38)27(36)20-39-19-23-8-4-3-5-9-23/h3-5,8-11,16,18,22H,6-7,12-15,17,19-20H2,1-2H3,(H,30,37)(H,31,38)/t22-/m1/s1
• InChIKey: FJTHFZIKYAYQBL-JOCHJYFZSA-N
• XLogP: 2.24
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The IUPAC name of (14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 135090204) is (14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

What is the SMILES notation for (14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The canonical SMILES for (14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)COCc1ccccc1)CCCNC(=O)[C@@H](C)NC2=O.

What is the InChIKey of (14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The InChIKey is FJTHFZIKYAYQBL-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-21-10-11-25-26(16-21)40-15-7-14-35-18-24(32-33-35)17-34(13-6-12-30-28(37)22(2)31-29(25)38)27(36)20-39-19-23-8-4-3-5-9-23/h3-5,8-11,16,18,22H,6-7,12-15,17,19-20H2,1-2H3,(H,30,37)(H,31,38)/t22-/m1/s1.

What are the key properties of (14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

(14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 548.64 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 135090204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).