2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid

C21H29N3O4 — CID 75614668

About 2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid

2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 75614668) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
• PubChem CID: 75614668
• Molecular Formula: C21H29N3O4
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.22
• IUPAC Name: 2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
• SMILES: CCNC(=O)N1CCC(CC(=O)O)C(CC2=NCCc3cc(OC)ccc32)C1
• InChI: InChI=1S/C21H29N3O4/c1-3-22-21(27)24-9-7-14(12-20(25)26)16(13-24)11-19-18-5-4-17(28-2)10-15(18)6-8-23-19/h4-5,10,14,16H,3,6-9,11-13H2,1-2H3,(H,22,27)(H,25,26)
• InChIKey: ZWAXBKIXZBRMLK-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid (CID 75614668) is 2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid is CCNC(=O)N1CCC(CC(=O)O)C(CC2=NCCc3cc(OC)ccc32)C1.

What is the InChIKey of 2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

The InChIKey is ZWAXBKIXZBRMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-3-22-21(27)24-9-7-14(12-20(25)26)16(13-24)11-19-18-5-4-17(28-2)10-15(18)6-8-23-19/h4-5,10,14,16H,3,6-9,11-13H2,1-2H3,(H,22,27)(H,25,26).

What are the key properties of 2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 387.48 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 75614668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).