4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C31H38N2O4 — CID 166158592

About 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 166158592) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
• PubChem CID: 166158592
• Molecular Formula: C31H38N2O4
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.28
• IUPAC Name: 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](OCC2CC2)C[C@@H]1c1ccc(C(=O)O)c2c1CCCC2
• InChI: InChI=1S/C31H38N2O4/c1-19-15-29(36-2)27(25-11-13-32-30(19)25)17-33-14-12-21(37-18-20-7-8-20)16-28(33)24-9-10-26(31(34)35)23-6-4-3-5-22(23)24/h9-11,13,15,20-21,28,32H,3-8,12,14,16-18H2,1-2H3,(H,34,35)/t21-,28-/m1/s1
• InChIKey: PMJVDIUKEFJNOA-LYZGTLIUSA-N
• XLogP: 6.19
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?

The IUPAC name of 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 166158592) is 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

What is the SMILES notation for 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?

The canonical SMILES for 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](OCC2CC2)C[C@@H]1c1ccc(C(=O)O)c2c1CCCC2.

What is the InChIKey of 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?

The InChIKey is PMJVDIUKEFJNOA-LYZGTLIUSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-19-15-29(36-2)27(25-11-13-32-30(19)25)17-33-14-12-21(37-18-20-7-8-20)16-28(33)24-9-10-26(31(34)35)23-6-4-3-5-22(23)24/h9-11,13,15,20-21,28,32H,3-8,12,14,16-18H2,1-2H3,(H,34,35)/t21-,28-/m1/s1.

What are the key properties of 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?

4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 502.66 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 166158592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).