1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate

C34H35N5O3 — CID 176550612

About 1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate

1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate (PubChem CID 176550612) has the molecular formula C34H35N5O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate.

Molecular Properties

• Compound Name: 1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate
• PubChem CID: 176550612
• Molecular Formula: C34H35N5O3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.27
• IUPAC Name: 1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](c2cnccn2)C[C@H]1c1ccc(C(=O)OC(C)c2cccnc2)cc1
• InChI: InChI=1S/C34H35N5O3/c1-22-17-32(41-3)29(28-10-13-38-33(22)28)21-39-16-11-26(30-20-36-14-15-37-30)18-31(39)24-6-8-25(9-7-24)34(40)42-23(2)27-5-4-12-35-19-27/h4-10,12-15,17,19-20,23,26,31,38H,11,16,18,21H2,1-3H3/t23?,26-,31-/m0/s1
• InChIKey: CSEDZLOMOITDQC-CEAPRRBJSA-N
• XLogP: 6.71
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate?

The IUPAC name of 1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate (CID 176550612) is 1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate.

What is the SMILES notation for 1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate?

The canonical SMILES for 1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](c2cnccn2)C[C@H]1c1ccc(C(=O)OC(C)c2cccnc2)cc1.

What is the InChIKey of 1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate?

The InChIKey is CSEDZLOMOITDQC-CEAPRRBJSA-N. The full InChI is InChI=1S/C34H35N5O3/c1-22-17-32(41-3)29(28-10-13-38-33(22)28)21-39-16-11-26(30-20-36-14-15-37-30)18-31(39)24-6-8-25(9-7-24)34(40)42-23(2)27-5-4-12-35-19-27/h4-10,12-15,17,19-20,23,26,31,38H,11,16,18,21H2,1-3H3/t23?,26-,31-/m0/s1.

What are the key properties of 1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate?

1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate has a molecular weight of 561.69 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pyridin-3-ylethyl 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-pyrazin-2-ylpiperidin-2-yl]benzoate is sourced from PubChem (CID 176550612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).