methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate

C31H33N3O4 — CID 90732680

About methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate

methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate (PubChem CID 90732680) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate
• PubChem CID: 90732680
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate
• SMILES: COC(=O)c1cc2c(OC[C@@H](O)CN3C[C@@H]4CC=CC[C@H]3CN4c3ccc4ccccc4c3)cccc2[nH]1
• InChI: InChI=1S/C31H33N3O4/c1-37-31(36)29-16-27-28(32-29)11-6-12-30(27)38-20-26(35)19-33-17-25-10-5-4-9-24(33)18-34(25)23-14-13-21-7-2-3-8-22(21)15-23/h2-8,11-16,24-26,32,35H,9-10,17-20H2,1H3/t24-,25-,26-/m0/s1
• InChIKey: BBQJTFCBPROUEU-GSDHBNRESA-N
• XLogP: 4.76
• TPSA: 78.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate?

The IUPAC name of methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate (CID 90732680) is methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate.

What is the SMILES notation for methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate?

The canonical SMILES for methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate is COC(=O)c1cc2c(OC[C@@H](O)CN3C[C@@H]4CC=CC[C@H]3CN4c3ccc4ccccc4c3)cccc2[nH]1.

What is the InChIKey of methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate?

The InChIKey is BBQJTFCBPROUEU-GSDHBNRESA-N. The full InChI is InChI=1S/C31H33N3O4/c1-37-31(36)29-16-27-28(32-29)11-6-12-30(27)38-20-26(35)19-33-17-25-10-5-4-9-24(33)18-34(25)23-14-13-21-7-2-3-8-22(21)15-23/h2-8,11-16,24-26,32,35H,9-10,17-20H2,1H3/t24-,25-,26-/m0/s1.

What are the key properties of methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate?

methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 90732680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).