2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C32H44N6O3 — CID 20672591

About 2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 20672591) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 20672591
• Molecular Formula: C32H44N6O3
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.35
• IUPAC Name: 2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(C1CCCCC1)N1CC(CN2CCC(O)(CCCc3ccc4nnnn4c3)CC2)C(c2ccccc2)C1
• InChI: InChI=1S/C32H44N6O3/c39-31(40)30(26-11-5-2-6-12-26)37-22-27(28(23-37)25-9-3-1-4-10-25)21-36-18-16-32(41,17-19-36)15-7-8-24-13-14-29-33-34-35-38(29)20-24/h1,3-4,9-10,13-14,20,26-28,30,41H,2,5-8,11-12,15-19,21-23H2,(H,39,40)
• InChIKey: XKUKSTIYKIXYCW-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 107.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 20672591) is 2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)C(C1CCCCC1)N1CC(CN2CCC(O)(CCCc3ccc4nnnn4c3)CC2)C(c2ccccc2)C1.

What is the InChIKey of 2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The InChIKey is XKUKSTIYKIXYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O3/c39-31(40)30(26-11-5-2-6-12-26)37-22-27(28(23-37)25-9-3-1-4-10-25)21-36-18-16-32(41,17-19-36)15-7-8-24-13-14-29-33-34-35-38(29)20-24/h1,3-4,9-10,13-14,20,26-28,30,41H,2,5-8,11-12,15-19,21-23H2,(H,39,40).

What are the key properties of 2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 560.74 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-2-[3-[[4-hydroxy-4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 20672591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).