3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid

C30H33ClN6O5 — CID 11456116

About 3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid

3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid (PubChem CID 11456116) has the molecular formula C30H33ClN6O5 and a molecular weight of 593.08 g/mol. Its IUPAC name is 3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid
• PubChem CID: 11456116
• Molecular Formula: C30H33ClN6O5
• Molecular Weight: 593.08 g/mol
• Exact Mass: 592.22
• IUPAC Name: 3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid
• SMILES: Cn1c(Oc2cccc(OCC3CC(C(=O)O)C3)c2)nc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O
• InChI: InChI=1S/C30H33ClN6O5/c1-35-27(38)25-26(33-29(36-11-5-7-21(32)16-36)37(25)15-19-6-2-3-10-24(19)31)34-30(35)42-23-9-4-8-22(14-23)41-17-18-12-20(13-18)28(39)40/h2-4,6,8-10,14,18,20-21H,5,7,11-13,15-17,32H2,1H3,(H,39,40)/t18?,20?,21-/m1/s1
• InChIKey: RHXWPNMWLQYQCM-DQVLVPHSSA-N
• XLogP: 4.04
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.08
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid (CID 11456116) is 3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid is Cn1c(Oc2cccc(OCC3CC(C(=O)O)C3)c2)nc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O.

What is the InChIKey of 3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid?

The InChIKey is RHXWPNMWLQYQCM-DQVLVPHSSA-N. The full InChI is InChI=1S/C30H33ClN6O5/c1-35-27(38)25-26(33-29(36-11-5-7-21(32)16-36)37(25)15-19-6-2-3-10-24(19)31)34-30(35)42-23-9-4-8-22(14-23)41-17-18-12-20(13-18)28(39)40/h2-4,6,8-10,14,18,20-21H,5,7,11-13,15-17,32H2,1H3,(H,39,40)/t18?,20?,21-/m1/s1.

What are the key properties of 3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid?

3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 593.08 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 11456116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).