4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid

C30H38N4O7 — CID 71259014

About 4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid

4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid (PubChem CID 71259014) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is 4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid
• PubChem CID: 71259014
• Molecular Formula: C30H38N4O7
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.27
• IUPAC Name: 4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid
• SMILES: COC(=O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)O)CC2)C1)c1cncc(-c2ccccc2O)c1
• InChI: InChI=1S/C30H38N4O7/c1-41-28(37)16-25(23-15-22(17-31-18-23)24-6-2-3-7-26(24)35)32-29(38)21-5-4-12-34(19-21)27(36)9-8-20-10-13-33(14-11-20)30(39)40/h2-3,6-7,15,17-18,20-21,25,35H,4-5,8-14,16,19H2,1H3,(H,32,38)(H,39,40)/t21-,25?/m1/s1
• InChIKey: IRTKNMSRHMUBHL-JGKWMGOWSA-N
• XLogP: 3.58
• TPSA: 149.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid (CID 71259014) is 4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid is COC(=O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)O)CC2)C1)c1cncc(-c2ccccc2O)c1.

What is the InChIKey of 4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?

The InChIKey is IRTKNMSRHMUBHL-JGKWMGOWSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-41-28(37)16-25(23-15-22(17-31-18-23)24-6-2-3-7-26(24)35)32-29(38)21-5-4-12-34(19-21)27(36)9-8-20-10-13-33(14-11-20)30(39)40/h2-3,6-7,15,17-18,20-21,25,35H,4-5,8-14,16,19H2,1H3,(H,32,38)(H,39,40)/t21-,25?/m1/s1.

What are the key properties of 4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?

4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid has a molecular weight of 566.66 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3R)-3-[[1-[5-(2-hydroxyphenyl)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 71259014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).