4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide

C33H42N4O4 — CID 170975743

About 4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide

4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide (PubChem CID 170975743) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide
• PubChem CID: 170975743
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: 4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide
• SMILES: CC[C@H](C#N)C[C@@]1(C)CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)NCC3(O)COC3)cc2)C1
• InChI: InChI=1S/C33H42N4O4/c1-5-23(17-34)15-32(3)11-13-37(18-27-26-10-12-35-30(26)22(2)14-29(27)40-4)28(16-32)24-6-8-25(9-7-24)31(38)36-19-33(39)20-41-21-33/h6-10,12,14,23,28,35,39H,5,11,13,15-16,18-21H2,1-4H3,(H,36,38)/t23-,28-,32+/m0/s1
• InChIKey: PQSFRRLORKFXCJ-WMVJKMFWSA-N
• XLogP: 5.26
• TPSA: 110.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide?

The IUPAC name of 4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide (CID 170975743) is 4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide.

What is the SMILES notation for 4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide?

The canonical SMILES for 4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide is CC[C@H](C#N)C[C@@]1(C)CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)NCC3(O)COC3)cc2)C1.

What is the InChIKey of 4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide?

The InChIKey is PQSFRRLORKFXCJ-WMVJKMFWSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-5-23(17-34)15-32(3)11-13-37(18-27-26-10-12-35-30(26)22(2)14-29(27)40-4)28(16-32)24-6-8-25(9-7-24)31(38)36-19-33(39)20-41-21-33/h6-10,12,14,23,28,35,39H,5,11,13,15-16,18-21H2,1-4H3,(H,36,38)/t23-,28-,32+/m0/s1.

What are the key properties of 4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide?

4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide has a molecular weight of 558.72 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4S)-4-[(2S)-2-cyanobutyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide is sourced from PubChem (CID 170975743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).