6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid

C26H31N3O5 — CID 169049757

About 6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid

6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 169049757) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 169049757
• Molecular Formula: C26H31N3O5
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: 6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OCC2CC2)C[C@H]1c1ccc(C(=O)O)c(=O)[nH]1
• InChI: InChI=1S/C26H31N3O5/c1-15-11-23(33-2)20(18-7-9-27-24(15)18)13-29-10-8-17(34-14-16-3-4-16)12-22(29)21-6-5-19(26(31)32)25(30)28-21/h5-7,9,11,16-17,22,27H,3-4,8,10,12-14H2,1-2H3,(H,28,30)(H,31,32)/t17-,22-/m0/s1
• InChIKey: WQXRKCWMBWJBSW-JTSKRJEESA-N
• XLogP: 4.00
• TPSA: 107.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 169049757) is 6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OCC2CC2)C[C@H]1c1ccc(C(=O)O)c(=O)[nH]1.

What is the InChIKey of 6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The InChIKey is WQXRKCWMBWJBSW-JTSKRJEESA-N. The full InChI is InChI=1S/C26H31N3O5/c1-15-11-23(33-2)20(18-7-9-27-24(15)18)13-29-10-8-17(34-14-16-3-4-16)12-22(29)21-6-5-19(26(31)32)25(30)28-21/h5-7,9,11,16-17,22,27H,3-4,8,10,12-14H2,1-2H3,(H,28,30)(H,31,32)/t17-,22-/m0/s1.

What are the key properties of 6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 169049757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).