2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid

C21H27N3O3 — CID 135102656

About 2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid

2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid (PubChem CID 135102656) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
• PubChem CID: 135102656
• Molecular Formula: C21H27N3O3
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.21
• IUPAC Name: 2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
• SMILES: COc1cc2c(cc1CN1CCC(c3cc(CC(=O)O)[nH]n3)CC1)CCC2
• InChI: InChI=1S/C21H27N3O3/c1-27-20-10-16-4-2-3-15(16)9-17(20)13-24-7-5-14(6-8-24)19-11-18(22-23-19)12-21(25)26/h9-11,14H,2-8,12-13H2,1H3,(H,22,23)(H,25,26)
• InChIKey: XSMVSDSJIMELHX-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?

The IUPAC name of 2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid (CID 135102656) is 2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid.

What is the SMILES notation for 2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?

The canonical SMILES for 2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid is COc1cc2c(cc1CN1CCC(c3cc(CC(=O)O)[nH]n3)CC1)CCC2.

What is the InChIKey of 2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?

The InChIKey is XSMVSDSJIMELHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-27-20-10-16-4-2-3-15(16)9-17(20)13-24-7-5-14(6-8-24)19-11-18(22-23-19)12-21(25)26/h9-11,14H,2-8,12-13H2,1H3,(H,22,23)(H,25,26).

What are the key properties of 2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?

2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid has a molecular weight of 369.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid is sourced from PubChem (CID 135102656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).