(16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione

C30H36N4O4 — CID 168919022

About (16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione

(16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione (PubChem CID 168919022) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione.

Molecular Properties

• Compound Name: (16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione
• PubChem CID: 168919022
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: (16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione
• SMILES: COC(C)c1ccc2cc1CN1C(=O)CC(CC/C=C\c3ccc4c(c3)C(CC(C)(C)O4)NC2=O)N=C1N
• InChI: InChI=1S/C30H36N4O4/c1-18(37-4)23-11-10-20-14-21(23)17-34-27(35)15-22(32-29(34)31)8-6-5-7-19-9-12-26-24(13-19)25(33-28(20)36)16-30(2,3)38-26/h5,7,9-14,18,22,25H,6,8,15-17H2,1-4H3,(H2,31,32)(H,33,36)/b7-5-
• InChIKey: SCIBCWFZMKTJKF-ALCCZGGFSA-N
• XLogP: 4.65
• TPSA: 106.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione?

The IUPAC name of (16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione (CID 168919022) is (16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione.

What is the SMILES notation for (16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione?

The canonical SMILES for (16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione is COC(C)c1ccc2cc1CN1C(=O)CC(CC/C=C\c3ccc4c(c3)C(CC(C)(C)O4)NC2=O)N=C1N.

What is the InChIKey of (16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione?

The InChIKey is SCIBCWFZMKTJKF-ALCCZGGFSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-18(37-4)23-11-10-20-14-21(23)17-34-27(35)15-22(32-29(34)31)8-6-5-7-19-9-12-26-24(13-19)25(33-28(20)36)16-30(2,3)38-26/h5,7,9-14,18,22,25H,6,8,15-17H2,1-4H3,(H2,31,32)(H,33,36)/b7-5-.

What are the key properties of (16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione?

(16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione has a molecular weight of 516.64 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione is sourced from PubChem (CID 168919022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).