(14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C30H36N8O4 — CID 131888934

About (14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 131888934) has the molecular formula C30H36N8O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is (14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

• Compound Name: (14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• PubChem CID: 131888934
• Molecular Formula: C30H36N8O4
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.29
• IUPAC Name: (14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• SMILES: COc1cccc2c1OCCCn1cc(nn1)CCN(Cc1ncc[nH]1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
• InChI: InChI=1S/C30H36N8O4/c1-41-26-10-5-9-24-28(26)42-18-6-15-38-20-23(35-36-38)11-16-37(21-27-31-12-13-32-27)17-14-33-30(40)25(34-29(24)39)19-22-7-3-2-4-8-22/h2-5,7-10,12-13,20,25H,6,11,14-19,21H2,1H3,(H,31,32)(H,33,40)(H,34,39)/t25-/m0/s1
• InChIKey: GWZMXGSKZBNBIZ-VWLOTQADSA-N
• XLogP: 1.99
• TPSA: 139.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The IUPAC name of (14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 131888934) is (14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

What is the SMILES notation for (14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The canonical SMILES for (14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is COc1cccc2c1OCCCn1cc(nn1)CCN(Cc1ncc[nH]1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O.

What is the InChIKey of (14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The InChIKey is GWZMXGSKZBNBIZ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N8O4/c1-41-26-10-5-9-24-28(26)42-18-6-15-38-20-23(35-36-38)11-16-37(21-27-31-12-13-32-27)17-14-33-30(40)25(34-29(24)39)19-22-7-3-2-4-8-22/h2-5,7-10,12-13,20,25H,6,11,14-19,21H2,1H3,(H,31,32)(H,33,40)(H,34,39)/t25-/m0/s1.

What are the key properties of (14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

(14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 572.67 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 131888934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).