(2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C30H36N4O5 — CID 165423881

About (2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 165423881) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is (2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

• Compound Name: (2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 165423881
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: (2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: COCCC(=O)N1C[C@@H]2C(=O)NCCCN(C(=O)Cn3ccc4ccccc43)CCOc3cccc(c3)[C@H]2C1
• InChI: InChI=1S/C30H36N4O5/c1-38-16-11-28(35)34-19-25-23-7-4-8-24(18-23)39-17-15-32(13-5-12-31-30(37)26(25)20-34)29(36)21-33-14-10-22-6-2-3-9-27(22)33/h2-4,6-10,14,18,25-26H,5,11-13,15-17,19-21H2,1H3,(H,31,37)/t25-,26+/m1/s1
• InChIKey: HHTAVOONDVFJCA-FTJBHMTQSA-N
• XLogP: 2.65
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The IUPAC name of (2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 165423881) is (2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

What is the SMILES notation for (2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The canonical SMILES for (2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is COCCC(=O)N1C[C@@H]2C(=O)NCCCN(C(=O)Cn3ccc4ccccc43)CCOc3cccc(c3)[C@H]2C1.

What is the InChIKey of (2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The InChIKey is HHTAVOONDVFJCA-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-38-16-11-28(35)34-19-25-23-7-4-8-24(18-23)39-17-15-32(13-5-12-31-30(37)26(25)20-34)29(36)21-33-14-10-22-6-2-3-9-27(22)33/h2-4,6-10,14,18,25-26H,5,11-13,15-17,19-21H2,1H3,(H,31,37)/t25-,26+/m1/s1.

What are the key properties of (2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

(2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 532.64 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 165423881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).