(2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid

C26H30N4O2 — CID 157445255

About (2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid

(2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid (PubChem CID 157445255) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 157445255
• Molecular Formula: C26H30N4O2
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.24
• IUPAC Name: (2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@H](c1ccccc1)N1CC[C@@H](n2cc(CCc3ccc4c(n3)CCCC4)cn2)C1
• InChI: InChI=1S/C26H30N4O2/c31-26(32)25(21-7-2-1-3-8-21)29-15-14-23(18-29)30-17-19(16-27-30)10-12-22-13-11-20-6-4-5-9-24(20)28-22/h1-3,7-8,11,13,16-17,23,25H,4-6,9-10,12,14-15,18H2,(H,31,32)/t23-,25+/m1/s1
• InChIKey: DVJQKXCMBZMKJN-NOZRDPDXSA-N
• XLogP: 4.01
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid (CID 157445255) is (2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1ccccc1)N1CC[C@@H](n2cc(CCc3ccc4c(n3)CCCC4)cn2)C1.

What is the InChIKey of (2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid?

The InChIKey is DVJQKXCMBZMKJN-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H30N4O2/c31-26(32)25(21-7-2-1-3-8-21)29-15-14-23(18-29)30-17-19(16-27-30)10-12-22-13-11-20-6-4-5-9-24(20)28-22/h1-3,7-8,11,13,16-17,23,25H,4-6,9-10,12,14-15,18H2,(H,31,32)/t23-,25+/m1/s1.

What are the key properties of (2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid?

(2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid has a molecular weight of 430.55 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 157445255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).