2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C117H158N12O12 — CID 159560331

About 2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 159560331) has the molecular formula C117H158N12O12 and a molecular weight of 1924.62 g/mol. Its IUPAC name is 2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 159560331
• Molecular Formula: C117H158N12O12
• Molecular Weight: 1924.62 g/mol
• Exact Mass: 1923.21
• IUPAC Name: 2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1ccccc1C1CCCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)C(c1ccccc1C1CCCCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@@H](c1ccccc1N1CCCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)[C@H](c1ccccc1N1CCCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C30H41N3O3.3C29H39N3O3/c34-30(35)28(27-14-5-4-13-26(27)22-9-2-1-3-10-22)33-19-17-25(21-33)36-20-7-6-12-24-16-15-23-11-8-18-31-29(23)32-24;2*33-29(34)28(25-11-2-4-13-27(25)31-17-6-7-18-31)32-19-16-24(21-32)35-20-8-5-10-23-15-14-22-9-1-3-12-26(22)30-23;33-29(34)27(26-13-4-3-12-25(26)21-8-1-2-9-21)32-18-16-24(20-32)35-19-6-5-11-23-15-14-22-10-7-17-30-28(22)31-23/h4-5,13-16,22,25,28H,1-3,6-12,17-21H2,(H,31,32)(H,34,35);2*2,4,11,13-15,24,28H,1,3,5-10,12,16-21H2,(H,33,34);3-4,12-15,21,24,27H,1-2,5-11,16-20H2,(H,30,31)(H,33,34)/t25-,28?;24-,28+;24-,28-;24-,27?/m1111/s1
• InChIKey: MGNIQQWXFKQZBX-FMUQTWHNSA-N
• XLogP: 20.66
• TPSA: 281.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.62
LogP ≤ 5	20.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 159560331) is 2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccccc1C1CCCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)C(c1ccccc1C1CCCCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@@H](c1ccccc1N1CCCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)[C@H](c1ccccc1N1CCCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

What is the InChIKey of 2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is MGNIQQWXFKQZBX-FMUQTWHNSA-N. The full InChI is InChI=1S/C30H41N3O3.3C29H39N3O3/c34-30(35)28(27-14-5-4-13-26(27)22-9-2-1-3-10-22)33-19-17-25(21-33)36-20-7-6-12-24-16-15-23-11-8-18-31-29(23)32-24;2*33-29(34)28(25-11-2-4-13-27(25)31-17-6-7-18-31)32-19-16-24(21-32)35-20-8-5-10-23-15-14-22-9-1-3-12-26(22)30-23;33-29(34)27(26-13-4-3-12-25(26)21-8-1-2-9-21)32-18-16-24(20-32)35-19-6-5-11-23-15-14-22-10-7-17-30-28(22)31-23/h4-5,13-16,22,25,28H,1-3,6-12,17-21H2,(H,31,32)(H,34,35);2*2,4,11,13-15,24,28H,1,3,5-10,12,16-21H2,(H,33,34);3-4,12-15,21,24,27H,1-2,5-11,16-20H2,(H,30,31)(H,33,34)/t25-,28?;24-,28+;24-,28-;24-,27?/m1111/s1.

What are the key properties of 2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 1924.62 g/mol, XLogP of 20.66, 40 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclohexylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-(2-cyclopentylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-pyrrolidin-1-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159560331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).