(1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid

C29H34N2O5 — CID 164586295

About (1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid

(1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid (PubChem CID 164586295) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is (1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid
• PubChem CID: 164586295
• Molecular Formula: C29H34N2O5
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.25
• IUPAC Name: (1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC[C@H]2C[C@H]1c1ccc(C(=O)O)cc1OCCC/C=C\CO2
• InChI: InChI=1S/C29H34N2O5/c1-19-15-26(34-2)24(22-9-11-30-28(19)22)18-31-12-10-21-17-25(31)23-8-7-20(29(32)33)16-27(23)36-14-6-4-3-5-13-35-21/h3,5,7-9,11,15-16,21,25,30H,4,6,10,12-14,17-18H2,1-2H3,(H,32,33)/b5-3-/t21-,25-/m0/s1
• InChIKey: LQMLGWNHGDFVNY-ISOXNJLESA-N
• XLogP: 5.63
• TPSA: 84.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid?

The IUPAC name of (1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid (CID 164586295) is (1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid.

What is the SMILES notation for (1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid?

The canonical SMILES for (1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H]2C[C@H]1c1ccc(C(=O)O)cc1OCCC/C=C\CO2.

What is the InChIKey of (1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid?

The InChIKey is LQMLGWNHGDFVNY-ISOXNJLESA-N. The full InChI is InChI=1S/C29H34N2O5/c1-19-15-26(34-2)24(22-9-11-30-28(19)22)18-31-12-10-21-17-25(31)23-8-7-20(29(32)33)16-27(23)36-14-6-4-3-5-13-35-21/h3,5,7-9,11,15-16,21,25,30H,4,6,10,12-14,17-18H2,1-2H3,(H,32,33)/b5-3-/t21-,25-/m0/s1.

What are the key properties of (1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid?

(1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid has a molecular weight of 490.60 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid is sourced from PubChem (CID 164586295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).